6-heptylcyclohex-2-en-1-one

C13H22O — CID 19005489

IUPAC6-heptylcyclohex-2-en-1-one
SMILESCCCCCCCC1CCC=CC1=O
InChIInChI=1S/C13H22O/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h8,11-12H,2-7,9-10H2,1H3
InChIKeyRKPCRXYEFIMCJG-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds6

About 6-heptylcyclohex-2-en-1-one

6-heptylcyclohex-2-en-1-one (PubChem CID 19005489) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 6-heptylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-heptylcyclohex-2-en-1-one
PubChem CID19005489
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name6-heptylcyclohex-2-en-1-one
SMILESCCCCCCCC1CCC=CC1=O
InChIInChI=1S/C13H22O/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h8,11-12H,2-7,9-10H2,1H3
InChIKeyRKPCRXYEFIMCJG-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-decyl-1-methylpiperidin-2-one
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carbon monoxide;cobalt;2-hexylcyclohexan-1-one
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CID 14296722
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CID 54499913
3-dodecyloxetan-2-one
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(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
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3-hexyl-1-methoxypiperidine-2,6-dione
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Frequently Asked Questions

What is the IUPAC name of 6-heptylcyclohex-2-en-1-one?
The IUPAC name of 6-heptylcyclohex-2-en-1-one (CID 19005489) is 6-heptylcyclohex-2-en-1-one.
What is the SMILES notation for 6-heptylcyclohex-2-en-1-one?
The canonical SMILES for 6-heptylcyclohex-2-en-1-one is CCCCCCCC1CCC=CC1=O.
What is the InChIKey of 6-heptylcyclohex-2-en-1-one?
The InChIKey is RKPCRXYEFIMCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h8,11-12H,2-7,9-10H2,1H3.
What are the key properties of 6-heptylcyclohex-2-en-1-one?
6-heptylcyclohex-2-en-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptylcyclohex-2-en-1-one is sourced from PubChem (CID 19005489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).