3-hydroxy-4-phenylhex-3-ene-2,5-dione

C12H12O3 — CID 76816910

IUPAC3-hydroxy-4-phenylhex-3-ene-2,5-dione
SMILESCC(=O)C(O)=C(C(C)=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-8(13)11(12(15)9(2)14)10-6-4-3-5-7-10/h3-7,15H,1-2H3
InChIKeyMFGNJYQCWZDULB-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.13
Rot. Bonds3

About 3-hydroxy-4-phenylhex-3-ene-2,5-dione

3-hydroxy-4-phenylhex-3-ene-2,5-dione (PubChem CID 76816910) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-hydroxy-4-phenylhex-3-ene-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-phenylhex-3-ene-2,5-dione
PubChem CID76816910
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3-hydroxy-4-phenylhex-3-ene-2,5-dione
SMILESCC(=O)C(O)=C(C(C)=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-8(13)11(12(15)9(2)14)10-6-4-3-5-7-10/h3-7,15H,1-2H3
InChIKeyMFGNJYQCWZDULB-UHFFFAOYSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-bromo-3,4-diphenylbut-3-en-2-one
CID 19389265
(Z)-5,5,5-trifluoro-4-hydroxy-3-phenylpent-3-en-2-one
CID 10962887
3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
CID 162948831
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
ethane;1-phenylpropane-1,2-dione
CID 91588764
iron;1-phenylethanone
CID 70488357
lithium 1-phenylethanone
CID 22269591
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478
2-methyl-3-phenylbut-2-enediamide
CID 71247026

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-phenylhex-3-ene-2,5-dione?
The IUPAC name of 3-hydroxy-4-phenylhex-3-ene-2,5-dione (CID 76816910) is 3-hydroxy-4-phenylhex-3-ene-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-phenylhex-3-ene-2,5-dione?
The canonical SMILES for 3-hydroxy-4-phenylhex-3-ene-2,5-dione is CC(=O)C(O)=C(C(C)=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-4-phenylhex-3-ene-2,5-dione?
The InChIKey is MFGNJYQCWZDULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8(13)11(12(15)9(2)14)10-6-4-3-5-7-10/h3-7,15H,1-2H3.
What are the key properties of 3-hydroxy-4-phenylhex-3-ene-2,5-dione?
3-hydroxy-4-phenylhex-3-ene-2,5-dione has a molecular weight of 204.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-phenylhex-3-ene-2,5-dione is sourced from PubChem (CID 76816910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).