2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid

C16H12O8 — CID 141377899

IUPAC2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)O)(c2c(C(=O)O)cccc2C(=O)O)C1
InChIInChI=1S/C16H12O8/c17-12(18)8-3-2-6-16(7-8,15(23)24)11-9(13(19)20)4-1-5-10(11)14(21)22/h1-6H,7H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyQFGINHBQXAHQAG-UHFFFAOYSA-N
MW332.26 g/mol
LogP1.38
Rot. Bonds5

About 2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid

2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 141377899) has the molecular formula C16H12O8 and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID141377899
Molecular FormulaC16H12O8
Molecular Weight332.26 g/mol
Exact Mass332.05
IUPAC Name2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)O)(c2c(C(=O)O)cccc2C(=O)O)C1
InChIInChI=1S/C16H12O8/c17-12(18)8-3-2-6-16(7-8,15(23)24)11-9(13(19)20)4-1-5-10(11)14(21)22/h1-6H,7H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyQFGINHBQXAHQAG-UHFFFAOYSA-N
XLogP1.38
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 19605004
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
CID 174494063
1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22679065
1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18429280
carbamodithioic acid;formic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175313602
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol
CID 174747491
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine
CID 174555877
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
5-(2-aminophenyl)-5-hydrazinylcyclohexa-1,3-diene-1-carboxylic acid
CID 121331630
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
2-(cyclopenta-1,3-diene-1-carbonyl)benzoic acid
CID 517151

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid (CID 141377899) is 2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid is O=C(O)C1=CC=CC(C(=O)O)(c2c(C(=O)O)cccc2C(=O)O)C1.
What is the InChIKey of 2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is QFGINHBQXAHQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O8/c17-12(18)8-3-2-6-16(7-8,15(23)24)11-9(13(19)20)4-1-5-10(11)14(21)22/h1-6H,7H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid?
2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 332.26 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dicarboxycyclohexa-2,4-dien-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 141377899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).