3-methoxy-5-pentylcyclohex-2-en-1-one

C12H20O2 — CID 3017092

IUPAC3-methoxy-5-pentylcyclohex-2-en-1-one
SMILESCCCCCC1CC(=O)C=C(OC)C1
InChIInChI=1S/C12H20O2/c1-3-4-5-6-10-7-11(13)9-12(8-10)14-2/h9-10H,3-8H2,1-2H3
InChIKeyQOSKIPQKPZXYNT-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds5

About 3-methoxy-5-pentylcyclohex-2-en-1-one

3-methoxy-5-pentylcyclohex-2-en-1-one (PubChem CID 3017092) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-methoxy-5-pentylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-5-pentylcyclohex-2-en-1-one
PubChem CID3017092
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-methoxy-5-pentylcyclohex-2-en-1-one
SMILESCCCCCC1CC(=O)C=C(OC)C1
InChIInChI=1S/C12H20O2/c1-3-4-5-6-10-7-11(13)9-12(8-10)14-2/h9-10H,3-8H2,1-2H3
InChIKeyQOSKIPQKPZXYNT-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
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-methoxy-5-pentylcyclohex-2-en-1-one?
The IUPAC name of 3-methoxy-5-pentylcyclohex-2-en-1-one (CID 3017092) is 3-methoxy-5-pentylcyclohex-2-en-1-one.
What is the SMILES notation for 3-methoxy-5-pentylcyclohex-2-en-1-one?
The canonical SMILES for 3-methoxy-5-pentylcyclohex-2-en-1-one is CCCCCC1CC(=O)C=C(OC)C1.
What is the InChIKey of 3-methoxy-5-pentylcyclohex-2-en-1-one?
The InChIKey is QOSKIPQKPZXYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-5-6-10-7-11(13)9-12(8-10)14-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-methoxy-5-pentylcyclohex-2-en-1-one?
3-methoxy-5-pentylcyclohex-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-pentylcyclohex-2-en-1-one is sourced from PubChem (CID 3017092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).