(2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one

C13H14O3 — CID 67064819

IUPAC(2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1ccc(/C=C2/CCCC2=O)c(O)c1
InChIInChI=1S/C13H14O3/c1-16-11-6-5-10(13(15)8-11)7-9-3-2-4-12(9)14/h5-8,15H,2-4H2,1H3/b9-7-
InChIKeySCORJQFGKIAPBT-CLFYSBASSA-N
MW218.25 g/mol
LogP2.54
Rot. Bonds2

About (2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one

(2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 67064819) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one
PubChem CID67064819
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1ccc(/C=C2/CCCC2=O)c(O)c1
InChIInChI=1S/C13H14O3/c1-16-11-6-5-10(13(15)8-11)7-9-3-2-4-12(9)14/h5-8,15H,2-4H2,1H3/b9-7-
InChIKeySCORJQFGKIAPBT-CLFYSBASSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one (CID 67064819) is (2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one is COc1ccc(/C=C2/CCCC2=O)c(O)c1.
What is the InChIKey of (2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is SCORJQFGKIAPBT-CLFYSBASSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-11-6-5-10(13(15)8-11)7-9-3-2-4-12(9)14/h5-8,15H,2-4H2,1H3/b9-7-.
What are the key properties of (2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one?
(2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 218.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 67064819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).