[1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate

C31H36O2 — CID 175039067

IUPAC[1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate
SMILESCCC1(OC(C)=O)CCC(C(C)c2ccccc2)C(C)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36O2/c1-5-30(33-25(4)32)22-21-29(23(2)26-15-9-6-10-16-26)24(3)31(30,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,23-24,29H,5,21-22H2,1-4H3
InChIKeyBUBBAZCREQKKOA-UHFFFAOYSA-N
MW440.63 g/mol
LogP7.53
Rot. Bonds6

About [1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate

[1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate (PubChem CID 175039067) has the molecular formula C31H36O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is [1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate
PubChem CID175039067
Molecular FormulaC31H36O2
Molecular Weight440.63 g/mol
Exact Mass440.27
IUPAC Name[1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate
SMILESCCC1(OC(C)=O)CCC(C(C)c2ccccc2)C(C)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36O2/c1-5-30(33-25(4)32)22-21-29(23(2)26-15-9-6-10-16-26)24(3)31(30,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,23-24,29H,5,21-22H2,1-4H3
InChIKeyBUBBAZCREQKKOA-UHFFFAOYSA-N
XLogP7.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate with MolForge

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Related Compounds

acetic acid;5-methyl-2-(1-phenylethyl)cyclohexan-1-ol
CID 175136847
(1-phenylcyclopropyl) acetate
CID 121216912
[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate
CID 7065841
[(5S)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 6618334
[(5R)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 23765182
3-ethyl-4-(1-phenylethyl)piperidine-2,6-dione
CID 79321359
ethyl (3R)-1,3-dihydroxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 69018663
[(1R,2R)-2-methyl-1-phenylcyclopentyl]methyl acetate
CID 102001590
(1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate
CID 58836378
N,N,3-trimethyl-2,2,3-triphenyl-6-propan-2-ylcyclohexan-1-amine
CID 174439668
1-phenyl-2-(1-phenylethyl)cyclopropane-1-carboxamide
CID 69092013
1-[(1R,2R)-2-methyl-1-phenylcyclopentyl]propan-2-one
CID 102001586

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate?
The IUPAC name of [1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate (CID 175039067) is [1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate.
What is the SMILES notation for [1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate?
The canonical SMILES for [1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate is CCC1(OC(C)=O)CCC(C(C)c2ccccc2)C(C)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate?
The InChIKey is BUBBAZCREQKKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O2/c1-5-30(33-25(4)32)22-21-29(23(2)26-15-9-6-10-16-26)24(3)31(30,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,23-24,29H,5,21-22H2,1-4H3.
What are the key properties of [1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate?
[1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate has a molecular weight of 440.63 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-methyl-2,2-diphenyl-4-(1-phenylethyl)cyclohexyl] acetate is sourced from PubChem (CID 175039067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).