1-(3-methylcyclohex-2-en-1-yl)heptan-1-one

C14H24O — CID 70961210

IUPAC1-(3-methylcyclohex-2-en-1-yl)heptan-1-one
SMILESCCCCCCC(=O)C1C=C(C)CCC1
InChIInChI=1S/C14H24O/c1-3-4-5-6-10-14(15)13-9-7-8-12(2)11-13/h11,13H,3-10H2,1-2H3
InChIKeyGZMKHLQBAUBWBZ-UHFFFAOYSA-N
MW208.34 g/mol
LogP4.27
Rot. Bonds6

About 1-(3-methylcyclohex-2-en-1-yl)heptan-1-one

1-(3-methylcyclohex-2-en-1-yl)heptan-1-one (PubChem CID 70961210) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 1-(3-methylcyclohex-2-en-1-yl)heptan-1-one.

Molecular Properties

Compound Name1-(3-methylcyclohex-2-en-1-yl)heptan-1-one
PubChem CID70961210
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name1-(3-methylcyclohex-2-en-1-yl)heptan-1-one
SMILESCCCCCCC(=O)C1C=C(C)CCC1
InChIInChI=1S/C14H24O/c1-3-4-5-6-10-14(15)13-9-7-8-12(2)11-13/h11,13H,3-10H2,1-2H3
InChIKeyGZMKHLQBAUBWBZ-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 59066894
3-methylcyclotetradec-2-ene-1-carboxylic acid
CID 123696778
1-cyclobutyldodecan-1-one
CID 115811550
ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate
CID 134916587
1-cyclohexyldecan-1-one
CID 63409715
1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-6-yl)-3-methylidenenonane-1,2-dione
CID 91041768
[(1E)-3-methylcyclopentadecen-1-yl] dodecanoate
CID 68818540
(2E,5E)-6-ethenyl-3-(3-methylcyclohex-2-en-1-yl)-4-methylidene-5-(2-methylpropylamino)undeca-2,5-dien-2-ol
CID 135244424
1-(2,2-dimethylcyclopentyl)heptan-1-one
CID 107186757
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
CID 114966956
(5S)-5-undecanoyloxolan-2-one
CID 10800956

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclohex-2-en-1-yl)heptan-1-one?
The IUPAC name of 1-(3-methylcyclohex-2-en-1-yl)heptan-1-one (CID 70961210) is 1-(3-methylcyclohex-2-en-1-yl)heptan-1-one.
What is the SMILES notation for 1-(3-methylcyclohex-2-en-1-yl)heptan-1-one?
The canonical SMILES for 1-(3-methylcyclohex-2-en-1-yl)heptan-1-one is CCCCCCC(=O)C1C=C(C)CCC1.
What is the InChIKey of 1-(3-methylcyclohex-2-en-1-yl)heptan-1-one?
The InChIKey is GZMKHLQBAUBWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-3-4-5-6-10-14(15)13-9-7-8-12(2)11-13/h11,13H,3-10H2,1-2H3.
What are the key properties of 1-(3-methylcyclohex-2-en-1-yl)heptan-1-one?
1-(3-methylcyclohex-2-en-1-yl)heptan-1-one has a molecular weight of 208.34 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohex-2-en-1-yl)heptan-1-one is sourced from PubChem (CID 70961210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).