1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one

C21H36O — CID 59924050

IUPAC1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one
SMILESCCC1(C)CCC(C(=O)C=CC2(C)CCC(C)(C)CC2)CC1
InChIInChI=1S/C21H36O/c1-6-20(4)10-7-17(8-11-20)18(22)9-12-21(5)15-13-19(2,3)14-16-21/h9,12,17H,6-8,10-11,13-16H2,1-5H3
InChIKeyLCMMQSGNESVPMW-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.32
Rot. Bonds4

About 1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one

1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one (PubChem CID 59924050) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one
PubChem CID59924050
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one
SMILESCCC1(C)CCC(C(=O)C=CC2(C)CCC(C)(C)CC2)CC1
InChIInChI=1S/C21H36O/c1-6-20(4)10-7-17(8-11-20)18(22)9-12-21(5)15-13-19(2,3)14-16-21/h9,12,17H,6-8,10-11,13-16H2,1-5H3
InChIKeyLCMMQSGNESVPMW-UHFFFAOYSA-N
XLogP6.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one with MolForge

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Related Compounds

1,1-dimethylcyclopropane;1-ethyl-1-methylcyclopropane
CID 143562468
4-ethyl-4-methylcyclohexane-1-thiol
CID 148627567
ethane;(4-ethyl-4-methylcyclohexyl)methanamine
CID 143414681
3,3-dimethylcyclopentane-1-carboxamide
CID 58806265
methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate
CID 171541170
1,4-diethyl-1-methylcyclohexane;ethane
CID 144637328
(E)-1-cyclohexylpent-2-en-1-one
CID 88674755
1-acetyl-N-(4-ethyl-4-methylcyclohexyl)piperidine-4-carboxamide
CID 130233575
N,4-diethyl-N,4-dimethylpiperidine-1-carboxamide
CID 116655856
ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970
1-(4,4-dimethylcyclohexyl)-2-propoxyethanone
CID 79567432
(4-ethyl-4-methylpiperidin-1-yl)-piperidin-4-ylmethanone
CID 63160104

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one?
The IUPAC name of 1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one (CID 59924050) is 1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one is CCC1(C)CCC(C(=O)C=CC2(C)CCC(C)(C)CC2)CC1.
What is the InChIKey of 1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one?
The InChIKey is LCMMQSGNESVPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-6-20(4)10-7-17(8-11-20)18(22)9-12-21(5)15-13-19(2,3)14-16-21/h9,12,17H,6-8,10-11,13-16H2,1-5H3.
What are the key properties of 1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one?
1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one has a molecular weight of 304.52 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 59924050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).