2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one

C11H16O2 — CID 11084482

IUPAC2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one
SMILESC=C1CC(OC)=C(CCCC)C1=O
InChIInChI=1S/C11H16O2/c1-4-5-6-9-10(13-3)7-8(2)11(9)12/h2,4-7H2,1,3H3
InChIKeyNHUDCKOASICIDO-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.61
Rot. Bonds4

About 2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one

2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one (PubChem CID 11084482) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one.

Molecular Properties

Compound Name2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one
PubChem CID11084482
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one
SMILESC=C1CC(OC)=C(CCCC)C1=O
InChIInChI=1S/C11H16O2/c1-4-5-6-9-10(13-3)7-8(2)11(9)12/h2,4-7H2,1,3H3
InChIKeyNHUDCKOASICIDO-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one?
The IUPAC name of 2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one (CID 11084482) is 2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one.
What is the SMILES notation for 2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one?
The canonical SMILES for 2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one is C=C1CC(OC)=C(CCCC)C1=O.
What is the InChIKey of 2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one?
The InChIKey is NHUDCKOASICIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-5-6-9-10(13-3)7-8(2)11(9)12/h2,4-7H2,1,3H3.
What are the key properties of 2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one?
2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methoxy-5-methylidenecyclopent-2-en-1-one is sourced from PubChem (CID 11084482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).