[2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate

C25H34O3 — CID 89253649

IUPAC[2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)C1(C2CCC(c3ccc(C)cc3)CC2)CCC(C)CC1
InChIInChI=1S/C25H34O3/c1-4-24(27)28-17-23(26)25(15-13-19(3)14-16-25)22-11-9-21(10-12-22)20-7-5-18(2)6-8-20/h4-8,19,21-22H,1,9-17H2,2-3H3
InChIKeyIMASZSKRHKGCBQ-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.76
Rot. Bonds6

About [2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate

[2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate (PubChem CID 89253649) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is [2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate
PubChem CID89253649
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name[2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)C1(C2CCC(c3ccc(C)cc3)CC2)CCC(C)CC1
InChIInChI=1S/C25H34O3/c1-4-24(27)28-17-23(26)25(15-13-19(3)14-16-25)22-11-9-21(10-12-22)20-7-5-18(2)6-8-20/h4-8,19,21-22H,1,9-17H2,2-3H3
InChIKeyIMASZSKRHKGCBQ-UHFFFAOYSA-N
XLogP5.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate with MolForge

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Related Compounds

[2-[4-methyl-1-(4-methylcyclohexyl)cyclohexyl]-2-oxoethyl] prop-2-enoate
CID 89253620
[4-(4-methylcyclohexyl)-1-(4-methylphenyl)cyclohexyl]methyl prop-2-enoate
CID 89253626
6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 144623901
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
CID 145122016
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482
2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
CID 145121993
2-(4-phenylcyclohexyl)oxyethyl prop-2-enoate
CID 171717408
1-cyclopropyl-4-methylbenzene;methanol
CID 143290478
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006
1-[1-hydroxy-4-(4-methylphenyl)cyclohexyl]propan-1-one
CID 174887781
1-[4-(4-methylcyclohexyl)phenyl]-2-(4-methylphenyl)ethanone
CID 59938752
4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 131973799

Frequently Asked Questions

What is the IUPAC name of [2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate (CID 89253649) is [2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)C1(C2CCC(c3ccc(C)cc3)CC2)CCC(C)CC1.
What is the InChIKey of [2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate?
The InChIKey is IMASZSKRHKGCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-4-24(27)28-17-23(26)25(15-13-19(3)14-16-25)22-11-9-21(10-12-22)20-7-5-18(2)6-8-20/h4-8,19,21-22H,1,9-17H2,2-3H3.
What are the key properties of [2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate?
[2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate has a molecular weight of 382.54 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-methyl-1-[4-(4-methylphenyl)cyclohexyl]cyclohexyl]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 89253649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).