4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one

C16H16O4 — CID 90776819

IUPAC4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one
SMILESCOc1cc(C=CC(=O)C2C=CC(=O)CC2)ccc1O
InChIInChI=1S/C16H16O4/c1-20-16-10-11(3-9-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-4,6,8-10,12,19H,5,7H2,1H3
InChIKeyIBWYGISNWKRJEH-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.52
Rot. Bonds4

About 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one

4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one (PubChem CID 90776819) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one
PubChem CID90776819
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one
SMILESCOc1cc(C=CC(=O)C2C=CC(=O)CC2)ccc1O
InChIInChI=1S/C16H16O4/c1-20-16-10-11(3-9-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-4,6,8-10,12,19H,5,7H2,1H3
InChIKeyIBWYGISNWKRJEH-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one?
The IUPAC name of 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one (CID 90776819) is 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one is COc1cc(C=CC(=O)C2C=CC(=O)CC2)ccc1O.
What is the InChIKey of 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one?
The InChIKey is IBWYGISNWKRJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-20-16-10-11(3-9-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-4,6,8-10,12,19H,5,7H2,1H3.
What are the key properties of 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one?
4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one has a molecular weight of 272.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 90776819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).