3-hept-6-enylcyclohexan-1-one

C13H22O — CID 107010436

IUPAC3-hept-6-enylcyclohexan-1-one
SMILESC=CCCCCCC1CCCC(=O)C1
InChIInChI=1S/C13H22O/c1-2-3-4-5-6-8-12-9-7-10-13(14)11-12/h2,12H,1,3-11H2
InChIKeyHFWKPWOFWJJCFI-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds6

About 3-hept-6-enylcyclohexan-1-one

3-hept-6-enylcyclohexan-1-one (PubChem CID 107010436) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-hept-6-enylcyclohexan-1-one.

Molecular Properties

Compound Name3-hept-6-enylcyclohexan-1-one
PubChem CID107010436
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-hept-6-enylcyclohexan-1-one
SMILESC=CCCCCCC1CCCC(=O)C1
InChIInChI=1S/C13H22O/c1-2-3-4-5-6-8-12-9-7-10-13(14)11-12/h2,12H,1,3-11H2
InChIKeyHFWKPWOFWJJCFI-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hept-6-enylcyclohexan-1-one?
The IUPAC name of 3-hept-6-enylcyclohexan-1-one (CID 107010436) is 3-hept-6-enylcyclohexan-1-one.
What is the SMILES notation for 3-hept-6-enylcyclohexan-1-one?
The canonical SMILES for 3-hept-6-enylcyclohexan-1-one is C=CCCCCCC1CCCC(=O)C1.
What is the InChIKey of 3-hept-6-enylcyclohexan-1-one?
The InChIKey is HFWKPWOFWJJCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-2-3-4-5-6-8-12-9-7-10-13(14)11-12/h2,12H,1,3-11H2.
What are the key properties of 3-hept-6-enylcyclohexan-1-one?
3-hept-6-enylcyclohexan-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 3-hept-6-enylcyclohexan-1-one is sourced from PubChem (CID 107010436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).