3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one

C13H16O2 — CID 90755040

IUPAC3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one
SMILESC=CCOC(=CC)C=C1C(=C)CCC1=O
InChIInChI=1S/C13H16O2/c1-4-8-15-11(5-2)9-12-10(3)6-7-13(12)14/h4-5,9H,1,3,6-8H2,2H3
InChIKeyLBGJZKYJVURKDC-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.94
Rot. Bonds4

About 3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one

3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one (PubChem CID 90755040) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one.

Molecular Properties

Compound Name3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one
PubChem CID90755040
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one
SMILESC=CCOC(=CC)C=C1C(=C)CCC1=O
InChIInChI=1S/C13H16O2/c1-4-8-15-11(5-2)9-12-10(3)6-7-13(12)14/h4-5,9H,1,3,6-8H2,2H3
InChIKeyLBGJZKYJVURKDC-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one?
The IUPAC name of 3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one (CID 90755040) is 3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one.
What is the SMILES notation for 3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one?
The canonical SMILES for 3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one is C=CCOC(=CC)C=C1C(=C)CCC1=O.
What is the InChIKey of 3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one?
The InChIKey is LBGJZKYJVURKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-8-15-11(5-2)9-12-10(3)6-7-13(12)14/h4-5,9H,1,3,6-8H2,2H3.
What are the key properties of 3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one?
3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-(2-prop-2-enoxybut-2-enylidene)cyclopentan-1-one is sourced from PubChem (CID 90755040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).