5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid

C17H16O6 — CID 159269206

IUPAC5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid
SMILESCC1=CC=CC(C(=O)O)C1=O.O=C(O)C(=O)Cc1ccccc1
InChIInChI=1S/C9H8O3.C8H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5-3-2-4-6(7(5)9)8(10)11/h1-5H,6H2,(H,11,12);2-4,6H,1H3,(H,10,11)
InChIKeyKXMIQFXSAPCAQO-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.66
Rot. Bonds4

About 5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid

5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid (PubChem CID 159269206) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid
PubChem CID159269206
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid
SMILESCC1=CC=CC(C(=O)O)C1=O.O=C(O)C(=O)Cc1ccccc1
InChIInChI=1S/C9H8O3.C8H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5-3-2-4-6(7(5)9)8(10)11/h1-5H,6H2,(H,11,12);2-4,6H,1H3,(H,10,11)
InChIKeyKXMIQFXSAPCAQO-UHFFFAOYSA-N
XLogP1.66
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 143555968
benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
CID 175418924
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CID 175715842
2-hydroxycyclopenta-2,4-diene-1-carboxylic acid
CID 174889379
tris(2-phenylacetic acid);rhodium
CID 11168112
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772
3-cyclopropyl-1-phenylbut-3-en-2-one
CID 163795335
lithium 2-phenylacetate
CID 19205773
benzene;1-phenylpropan-2-one
CID 21430852
3-(4-bromophenyl)-2-oxopropanoic acid
CID 598758
1,3-diphenyl(213C)propan-2-one
CID 100945080
(6-benzylidene-5-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 175755025

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid?
The IUPAC name of 5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid (CID 159269206) is 5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid?
The canonical SMILES for 5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid is CC1=CC=CC(C(=O)O)C1=O.O=C(O)C(=O)Cc1ccccc1.
What is the InChIKey of 5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid?
The InChIKey is KXMIQFXSAPCAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C8H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-5-3-2-4-6(7(5)9)8(10)11/h1-5H,6H2,(H,11,12);2-4,6H,1H3,(H,10,11).
What are the key properties of 5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid?
5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid has a molecular weight of 316.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 159269206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).