2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione

C16H16O3 — CID 90666998

IUPAC2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione
SMILESCOc1ccc(/C=C/C=C2C(=O)CCCC2=O)cc1
InChIInChI=1S/C16H16O3/c1-19-13-10-8-12(9-11-13)4-2-5-14-15(17)6-3-7-16(14)18/h2,4-5,8-11H,3,6-7H2,1H3/b4-2+
InChIKeyCCMJEUYIRWYTRH-DUXPYHPUSA-N
MW256.30 g/mol
LogP2.96
Rot. Bonds3

About 2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione

2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione (PubChem CID 90666998) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione
PubChem CID90666998
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione
SMILESCOc1ccc(/C=C/C=C2C(=O)CCCC2=O)cc1
InChIInChI=1S/C16H16O3/c1-19-13-10-8-12(9-11-13)4-2-5-14-15(17)6-3-7-16(14)18/h2,4-5,8-11H,3,6-7H2,1H3/b4-2+
InChIKeyCCMJEUYIRWYTRH-DUXPYHPUSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione (CID 90666998) is 2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione is COc1ccc(/C=C/C=C2C(=O)CCCC2=O)cc1.
What is the InChIKey of 2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione?
The InChIKey is CCMJEUYIRWYTRH-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H16O3/c1-19-13-10-8-12(9-11-13)4-2-5-14-15(17)6-3-7-16(14)18/h2,4-5,8-11H,3,6-7H2,1H3/b4-2+.
What are the key properties of 2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione?
2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione has a molecular weight of 256.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 90666998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).