3-(5-methoxyheptyl)cyclohex-2-en-1-one

C14H24O2 — CID 10236123

IUPAC3-(5-methoxyheptyl)cyclohex-2-en-1-one
SMILESCCC(CCCCC1=CC(=O)CCC1)OC
InChIInChI=1S/C14H24O2/c1-3-14(16-2)10-5-4-7-12-8-6-9-13(15)11-12/h11,14H,3-10H2,1-2H3
InChIKeyFVIJFRPQQNCETD-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.65
Rot. Bonds7

About 3-(5-methoxyheptyl)cyclohex-2-en-1-one

3-(5-methoxyheptyl)cyclohex-2-en-1-one (PubChem CID 10236123) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-(5-methoxyheptyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(5-methoxyheptyl)cyclohex-2-en-1-one
PubChem CID10236123
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-(5-methoxyheptyl)cyclohex-2-en-1-one
SMILESCCC(CCCCC1=CC(=O)CCC1)OC
InChIInChI=1S/C14H24O2/c1-3-14(16-2)10-5-4-7-12-8-6-9-13(15)11-12/h11,14H,3-10H2,1-2H3
InChIKeyFVIJFRPQQNCETD-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxyheptyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(5-methoxyheptyl)cyclohex-2-en-1-one (CID 10236123) is 3-(5-methoxyheptyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(5-methoxyheptyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(5-methoxyheptyl)cyclohex-2-en-1-one is CCC(CCCCC1=CC(=O)CCC1)OC.
What is the InChIKey of 3-(5-methoxyheptyl)cyclohex-2-en-1-one?
The InChIKey is FVIJFRPQQNCETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-14(16-2)10-5-4-7-12-8-6-9-13(15)11-12/h11,14H,3-10H2,1-2H3.
What are the key properties of 3-(5-methoxyheptyl)cyclohex-2-en-1-one?
3-(5-methoxyheptyl)cyclohex-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxyheptyl)cyclohex-2-en-1-one is sourced from PubChem (CID 10236123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).