[4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate

C17H23BrO2 — CID 25146751

IUPAC[4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc([C@H]2CC[C@H](Br)C(C)(C)C2)cc1
InChIInChI=1S/C17H23BrO2/c1-12(19)20-11-13-4-6-14(7-5-13)15-8-9-16(18)17(2,3)10-15/h4-7,15-16H,8-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyKLBOHOIFWGYTRS-HOTGVXAUSA-N
MW339.27 g/mol
LogP4.81
Rot. Bonds3

About [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate

[4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate (PubChem CID 25146751) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate
PubChem CID25146751
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name[4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc([C@H]2CC[C@H](Br)C(C)(C)C2)cc1
InChIInChI=1S/C17H23BrO2/c1-12(19)20-11-13-4-6-14(7-5-13)15-8-9-16(18)17(2,3)10-15/h4-7,15-16H,8-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyKLBOHOIFWGYTRS-HOTGVXAUSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

p-Isopropylbenzyl acetate
CID 100990
Benzenemethanol, 4-(1,1-dimethylethyl)-, 1-acetate
CID 105421
Ether, alpha-(bromomethyl)-p-cyclohexylbenzyl pentyl
CID 30575
Ether, alpha-(bromomethyl)-p-cyclohexylbenzyl hexyl
CID 30576
[4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate
CID 23426956
[4-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate
CID 162938986
Benzenemethanol, 4-(1,1-dimethylethyl)-alpha-methyl-, acetate, (-)-
CID 13648726
1-(4-Phenylphenyl)prop-2-enyl acetate
CID 19901247
[(S)-(4-tert-butylphenyl)-(4-fluorophenyl)methyl] acetate
CID 71613846
[(S)-(4-tert-butylphenyl)-(3-fluorophenyl)methyl] acetate
CID 71613850
1-(4-Phenylphenyl)ethyl acetate
CID 14297735
4-'Methyl-[1'1-biphenyl]-3-yl)methyl acetate
CID 14468001

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate?
The IUPAC name of [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate (CID 25146751) is [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate?
The canonical SMILES for [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate is CC(=O)OCc1ccc([C@H]2CC[C@H](Br)C(C)(C)C2)cc1.
What is the InChIKey of [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate?
The InChIKey is KLBOHOIFWGYTRS-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-12(19)20-11-13-4-6-14(7-5-13)15-8-9-16(18)17(2,3)10-15/h4-7,15-16H,8-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate?
[4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate has a molecular weight of 339.27 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate is sourced from PubChem (CID 25146751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).