2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate

C17H23BrO2 — CID 146572236

IUPAC2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate
SMILESCC(C)COC(=O)C1(c2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C17H23BrO2/c1-13(2)12-20-16(19)17(10-4-3-5-11-17)14-6-8-15(18)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyVGRGOWIRGMOWAD-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.85
Rot. Bonds4

About 2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate

2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate (PubChem CID 146572236) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate
PubChem CID146572236
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate
SMILESCC(C)COC(=O)C1(c2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C17H23BrO2/c1-13(2)12-20-16(19)17(10-4-3-5-11-17)14-6-8-15(18)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyVGRGOWIRGMOWAD-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203
1-(4-bromophenyl)cyclohexane-1-carboxamide
CID 47319711
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate
CID 142504179
1-(4-bromophenyl)-N-pentan-3-ylcyclopentane-1-carboxamide
CID 46561555
1-(4-bromophenyl)-N-[2-(methylamino)propyl]cyclopentane-1-carboxamide
CID 120830481
1-(4-bromophenyl)-N-(2-hydroxypropyl)cyclobutane-1-carboxamide
CID 78855875
1-(4-bromophenyl)-N-[(2R)-4-methoxybutan-2-yl]cyclobutane-1-carboxamide
CID 52843334
(2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]propanoic acid
CID 119243849
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-bromophenyl)cyclopentyl]methanone;hydrochloride
CID 119519076
1-(4-bromophenyl)-N-(1-ethoxypropan-2-yl)cyclopropane-1-carboxamide
CID 47901796
4-bromo-N-(2-methylpropoxy)benzamide
CID 115410038

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate?
The IUPAC name of 2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate (CID 146572236) is 2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate is CC(C)COC(=O)C1(c2ccc(Br)cc2)CCCCC1.
What is the InChIKey of 2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate?
The InChIKey is VGRGOWIRGMOWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-13(2)12-20-16(19)17(10-4-3-5-11-17)14-6-8-15(18)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3.
What are the key properties of 2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate?
2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate has a molecular weight of 339.27 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-(4-bromophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 146572236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).