[4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate

C25H32O3 — CID 22899840

IUPAC[4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate
SMILESCOc1ccc(C2(c3ccc(OC(C)=O)cc3)CC(C)C(C)C(C)(C)C2)cc1
InChIInChI=1S/C25H32O3/c1-17-15-25(16-24(4,5)18(17)2,20-7-11-22(27-6)12-8-20)21-9-13-23(14-10-21)28-19(3)26/h7-14,17-18H,15-16H2,1-6H3
InChIKeyVFPPYIKRVRCISX-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.00
Rot. Bonds4

About [4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate

[4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate (PubChem CID 22899840) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate
PubChem CID22899840
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name[4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate
SMILESCOc1ccc(C2(c3ccc(OC(C)=O)cc3)CC(C)C(C)C(C)(C)C2)cc1
InChIInChI=1S/C25H32O3/c1-17-15-25(16-24(4,5)18(17)2,20-7-11-22(27-6)12-8-20)21-9-13-23(14-10-21)28-19(3)26/h7-14,17-18H,15-16H2,1-6H3
InChIKeyVFPPYIKRVRCISX-UHFFFAOYSA-N
XLogP6.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)
CID 159006703
[4-[5-(4-methoxyphenyl)-2,3-dimethyl-4-pentacyclo[4.4.0.02,5.03,8.04,7]decanyl]phenyl] acetate
CID 23403218
2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate
CID 134554344
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane
CID 159274695
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate?
The IUPAC name of [4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate (CID 22899840) is [4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate?
The canonical SMILES for [4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate is COc1ccc(C2(c3ccc(OC(C)=O)cc3)CC(C)C(C)C(C)(C)C2)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate?
The InChIKey is VFPPYIKRVRCISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-17-15-25(16-24(4,5)18(17)2,20-7-11-22(27-6)12-8-20)21-9-13-23(14-10-21)28-19(3)26/h7-14,17-18H,15-16H2,1-6H3.
What are the key properties of [4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate?
[4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate has a molecular weight of 380.53 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate is sourced from PubChem (CID 22899840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).