5-but-3-enyl-3-methoxycyclohex-2-en-1-one

C11H16O2 — CID 12836528

IUPAC5-but-3-enyl-3-methoxycyclohex-2-en-1-one
SMILESC=CCCC1CC(=O)C=C(OC)C1
InChIInChI=1S/C11H16O2/c1-3-4-5-9-6-10(12)8-11(7-9)13-2/h3,8-9H,1,4-7H2,2H3
InChIKeyOYCQRRUFMBKHKG-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.46
Rot. Bonds4

About 5-but-3-enyl-3-methoxycyclohex-2-en-1-one

5-but-3-enyl-3-methoxycyclohex-2-en-1-one (PubChem CID 12836528) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-but-3-enyl-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-but-3-enyl-3-methoxycyclohex-2-en-1-one
PubChem CID12836528
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5-but-3-enyl-3-methoxycyclohex-2-en-1-one
SMILESC=CCCC1CC(=O)C=C(OC)C1
InChIInChI=1S/C11H16O2/c1-3-4-5-9-6-10(12)8-11(7-9)13-2/h3,8-9H,1,4-7H2,2H3
InChIKeyOYCQRRUFMBKHKG-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-3-methoxycyclohex-2-en-1-one?
The IUPAC name of 5-but-3-enyl-3-methoxycyclohex-2-en-1-one (CID 12836528) is 5-but-3-enyl-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 5-but-3-enyl-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for 5-but-3-enyl-3-methoxycyclohex-2-en-1-one is C=CCCC1CC(=O)C=C(OC)C1.
What is the InChIKey of 5-but-3-enyl-3-methoxycyclohex-2-en-1-one?
The InChIKey is OYCQRRUFMBKHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-9-6-10(12)8-11(7-9)13-2/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 5-but-3-enyl-3-methoxycyclohex-2-en-1-one?
5-but-3-enyl-3-methoxycyclohex-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 12836528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).