2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethyl 2-hydroxybenzoate 5330-62-1

Details:

Identification and Related Records
【Name】
2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethyl 2-hydroxybenzoate
【Iupac name】
2-(6,6-dimethyl-4-bicyclo[3.1.1]heptanyl)ethyl 2-hydroxybenzoate
【CAS Registry number】
5330-62-1
【Synonyms】
2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethyl 2-hydroxybenzoate
2-(6,6-dimethyl-4-bicyclo[3.1.1]heptanyl)ethyl 2-hydroxybenzoate
5330-62-1
NSC2501
AC1L58BR
AC1Q66QC
NSC-2501
AR-1C8211
2-HYDROXYBENZOIC ACID, 2-(2-NORPINYL)ETHYL ESTER
【Molecular Formula】
C18H24O3 (Products with the same molecular formula)
【Molecular Weight】
288.3814
【Inchi】
InChI=1/C18H24O3/c1-18(2)13-8-7-12(15(18)11-13)9-10-21-17(20)14-5-3-4-6-16(14)19/h3-6,12-13,15,19H,7-11H2,1-2H3
【Canonical SMILES】
CC1(C2CCC(C1C2)CCOC(=O)C3=CC=CC=C3O)C
【MOL File】
5330-62-1.mol
Chemical and Physical Properties
【Density】
1.101g/cm3
【Boiling Point】
378.5°C at 760 mmHg
【Refractive Index】
1.54
【Flash Point】
148.5°C
【Computed Properties】
Molecular Weight:288.38136 [g/mol]
Molecular Formula:C18H24O3
XLogP3-AA:5.5
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:5
Tautomer Count:4
Exact Mass:288.172545
MonoIsotopic Mass:288.172545
Topological Polar Surface Area:46.5
Heavy Atom Count:21
Formal Charge:0
Complexity:390
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:3
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:380