4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione

C16H14O3 — CID 52919380

IUPAC4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione
SMILESCC1=C(C)C(=O)C(C(=O)/C=C/c2ccccc2)C1=O
InChIInChI=1S/C16H14O3/c1-10-11(2)16(19)14(15(10)18)13(17)9-8-12-6-4-3-5-7-12/h3-9,14H,1-2H3/b9-8+
InChIKeyTYYFSAHRWXXLNS-CMDGGOBGSA-N
MW254.29 g/mol
LogP2.37
Rot. Bonds3

About 4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione

4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione (PubChem CID 52919380) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione
PubChem CID52919380
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione
SMILESCC1=C(C)C(=O)C(C(=O)/C=C/c2ccccc2)C1=O
InChIInChI=1S/C16H14O3/c1-10-11(2)16(19)14(15(10)18)13(17)9-8-12-6-4-3-5-7-12/h3-9,14H,1-2H3/b9-8+
InChIKeyTYYFSAHRWXXLNS-CMDGGOBGSA-N
XLogP2.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione
CID 2660637
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
2-(4-phenylbut-3-en-2-ylidene)propanedioic acid
CID 85132493
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione?
The IUPAC name of 4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione (CID 52919380) is 4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione is CC1=C(C)C(=O)C(C(=O)/C=C/c2ccccc2)C1=O.
What is the InChIKey of 4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione?
The InChIKey is TYYFSAHRWXXLNS-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14O3/c1-10-11(2)16(19)14(15(10)18)13(17)9-8-12-6-4-3-5-7-12/h3-9,14H,1-2H3/b9-8+.
What are the key properties of 4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione?
4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione has a molecular weight of 254.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 52919380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).