2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one

C14H14O2 — CID 67064867

IUPAC2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
SMILESC=C1CCC(=Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C14H14O2/c1-10-3-6-12(14(10)15)9-11-4-7-13(16-2)8-5-11/h4-5,7-9H,1,3,6H2,2H3
InChIKeyBDJDHPDYJAGVQG-UHFFFAOYSA-N
MW214.26 g/mol
LogP3.00
Rot. Bonds2

About 2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one

2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one (PubChem CID 67064867) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
PubChem CID67064867
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
SMILESC=C1CCC(=Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C14H14O2/c1-10-3-6-12(14(10)15)9-11-4-7-13(16-2)8-5-11/h4-5,7-9H,1,3,6H2,2H3
InChIKeyBDJDHPDYJAGVQG-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Anethole
CID 637563
Estragole
CID 8815
Octinoxate
CID 5355130
O-Methoxycinnamaldehyde, (E)-
CID 641298
Yangonin
CID 5281575
4'-Methoxyacetophenone
CID 7476
4-Methoxycinnamic Acid
CID 699414
4-Methoxybenzaldehyde
CID 31244
4-Methylanisole
CID 7731
Anisylacetone
CID 61007
Amiloxate
CID 1549789
Cinoxate
CID 5373773

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one (CID 67064867) is 2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one is C=C1CCC(=Cc2ccc(OC)cc2)C1=O.
What is the InChIKey of 2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one?
The InChIKey is BDJDHPDYJAGVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-10-3-6-12(14(10)15)9-11-4-7-13(16-2)8-5-11/h4-5,7-9H,1,3,6H2,2H3.
What are the key properties of 2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one?
2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one has a molecular weight of 214.26 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one is sourced from PubChem (CID 67064867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).