[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate

C30H42O3 — CID 144930959

IUPAC[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate
SMILESCC1CC(C)(C)CC(c2ccc(OC(=O)C(C)(C)C)cc2)(c2ccc(OC(C)(C)C)cc2)C1
InChIInChI=1S/C30H42O3/c1-21-18-29(8,9)20-30(19-21,23-12-16-25(17-13-23)33-28(5,6)7)22-10-14-24(15-11-22)32-26(31)27(2,3)4/h10-17,21H,18-20H2,1-9H3
InChIKeyVXDQFRZIPHQWQL-UHFFFAOYSA-N
MW450.66 g/mol
LogP7.95
Rot. Bonds4

About [4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate

[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 144930959) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is [4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate
PubChem CID144930959
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate
SMILESCC1CC(C)(C)CC(c2ccc(OC(=O)C(C)(C)C)cc2)(c2ccc(OC(C)(C)C)cc2)C1
InChIInChI=1S/C30H42O3/c1-21-18-29(8,9)20-30(19-21,23-12-16-25(17-13-23)33-28(5,6)7)22-10-14-24(15-11-22)32-26(31)27(2,3)4/h10-17,21H,18-20H2,1-9H3
InChIKeyVXDQFRZIPHQWQL-UHFFFAOYSA-N
XLogP7.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-tert-butyl-4-[1-(4-tert-butylphenyl)-3,3,5-trimethylcyclohexyl]benzene
CID 140618544
1-methoxy-4-[3,3,5-trimethyl-1-[4-[(1S)-2-methyl-1-phenyl-1-[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenoxy]propan-2-yl]oxyphenyl]cyclohexyl]benzene
CID 142994261
4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride
CID 14833076
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
carbonyl dichloride;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol;4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]phenol
CID 170852882
methane;(3,3,5-trimethyl-1-phenylcyclohexyl)benzene
CID 173358944
[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate
CID 154933475
1-[1-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-3,3,5-trimethylcyclohexyl]-4-methoxybenzene
CID 134524651
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate
CID 118284198
[4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate
CID 22899840

Frequently Asked Questions

What is the IUPAC name of [4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate (CID 144930959) is [4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate is CC1CC(C)(C)CC(c2ccc(OC(=O)C(C)(C)C)cc2)(c2ccc(OC(C)(C)C)cc2)C1.
What is the InChIKey of [4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is VXDQFRZIPHQWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O3/c1-21-18-29(8,9)20-30(19-21,23-12-16-25(17-13-23)33-28(5,6)7)22-10-14-24(15-11-22)32-26(31)27(2,3)4/h10-17,21H,18-20H2,1-9H3.
What are the key properties of [4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate?
[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 450.66 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 144930959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).