4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone

C17H16O5 — CID 174537514

IUPAC4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
SMILESCC(=O)c1ccccc1.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4.C8H8O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-7(9)8-5-3-2-4-6-8/h2-4H,1H3,(H,10,11)(H,12,13);2-6H,1H3
InChIKeyYJGWWTCLPIGHBH-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.28
Rot. Bonds3

About 4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone

4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone (PubChem CID 174537514) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
PubChem CID174537514
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
SMILESCC(=O)c1ccccc1.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4.C8H8O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-7(9)8-5-3-2-4-6-8/h2-4H,1H3,(H,10,11)(H,12,13);2-6H,1H3
InChIKeyYJGWWTCLPIGHBH-UHFFFAOYSA-N
XLogP3.28
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
CID 174719896
1-(2-methylphenyl)ethanone;1-phenylethanone
CID 160893925
4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde
CID 161450660
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol
CID 162245848
5-(3-acetylanilino)-2-methylbenzoic acid
CID 155290240
5-benzamidooxycarbonyl-2-methylbenzoic acid
CID 174695759
lithium 1-phenylethanone
CID 22269591

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone (CID 174537514) is 4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone is CC(=O)c1ccccc1.Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone?
The InChIKey is YJGWWTCLPIGHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C8H8O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-7(9)8-5-3-2-4-6-8/h2-4H,1H3,(H,10,11)(H,12,13);2-6H,1H3.
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone?
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone has a molecular weight of 300.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone is sourced from PubChem (CID 174537514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).