1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone

C15H26O — CID 24769752

IUPAC1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1(C)CC=C(CCCC(C)C)CC1
InChIInChI=1S/C15H26O/c1-12(2)6-5-7-14-8-10-15(4,11-9-14)13(3)16/h8,12H,5-7,9-11H2,1-4H3
InChIKeyRERBASXAXGNLNJ-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.52
Rot. Bonds5

About 1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone

1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 24769752) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone
PubChem CID24769752
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1(C)CC=C(CCCC(C)C)CC1
InChIInChI=1S/C15H26O/c1-12(2)6-5-7-14-8-10-15(4,11-9-14)13(3)16/h8,12H,5-7,9-11H2,1-4H3
InChIKeyRERBASXAXGNLNJ-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 76962993
ethyl 1-methyl-3-(4-methylpentyl)cyclohex-3-ene-1-carboxylate
CID 24768868
1-methyl-4-(4-methylpentyl)cyclohex-3-ene-1,2-dicarbaldehyde
CID 87185535
1-[4-methyl-1-(3-methylbutyl)piperidin-4-yl]ethanone
CID 167711467
4,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
CID 143132171
4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one
CID 19034353
[1-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]methanol
CID 89243964
tert-butyl N-[[4-methyl-4-(methylcarbamoyl)cyclohexen-1-yl]methyl]carbamate
CID 70852257
1-(4-methylpentyl)cyclohexa-1,3-diene
CID 19795456
4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpentyl)cyclohexene
CID 170652574
4-methyl-N-(6-methylheptan-2-yl)piperidine-4-carboxamide
CID 63122377
3-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde;4-(4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
CID 158372867

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone (CID 24769752) is 1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone is CC(=O)C1(C)CC=C(CCCC(C)C)CC1.
What is the InChIKey of 1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is RERBASXAXGNLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-12(2)6-5-7-14-8-10-15(4,11-9-14)13(3)16/h8,12H,5-7,9-11H2,1-4H3.
What are the key properties of 1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone?
1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 222.37 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-(4-methylpentyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 24769752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).