3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid

C16H12O8 — CID 141377905

IUPAC3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid
SMILESO=C(O)c1cccc(C2(C(=O)O)C=CC=CC2C(=O)O)c1C(=O)O
InChIInChI=1S/C16H12O8/c17-12(18)8-4-3-6-9(11(8)14(21)22)16(15(23)24)7-2-1-5-10(16)13(19)20/h1-7,10H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyNMNQLYXIBDRJKK-UHFFFAOYSA-N
MW332.26 g/mol
LogP1.23
Rot. Bonds5

About 3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid

3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid (PubChem CID 141377905) has the molecular formula C16H12O8 and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid.

Molecular Properties

Compound Name3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid
PubChem CID141377905
Molecular FormulaC16H12O8
Molecular Weight332.26 g/mol
Exact Mass332.05
IUPAC Name3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid
SMILESO=C(O)c1cccc(C2(C(=O)O)C=CC=CC2C(=O)O)c1C(=O)O
InChIInChI=1S/C16H12O8/c17-12(18)8-4-3-6-9(11(8)14(21)22)16(15(23)24)7-2-1-5-10(16)13(19)20/h1-7,10H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyNMNQLYXIBDRJKK-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid
CID 67913725
3-(1-adamantyl)phthalic acid
CID 141137519
1-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22292283
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
6-iodo-6-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 67579930
3-phenylphthalic acid;dihydrobromide
CID 67683459
6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 141414677
phthalic acid;hydrobromide
CID 71236392
sodium 2,3-dicarboxybenzoate
CID 166682302
3-(2,3-dicarboxyphenyl)silylphthalic acid
CID 152543848
3-(2-hydroxypropanoyl)phthalic acid
CID 122441279

Frequently Asked Questions

What is the IUPAC name of 3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid?
The IUPAC name of 3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid (CID 141377905) is 3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid.
What is the SMILES notation for 3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid?
The canonical SMILES for 3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid is O=C(O)c1cccc(C2(C(=O)O)C=CC=CC2C(=O)O)c1C(=O)O.
What is the InChIKey of 3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid?
The InChIKey is NMNQLYXIBDRJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O8/c17-12(18)8-4-3-6-9(11(8)14(21)22)16(15(23)24)7-2-1-5-10(16)13(19)20/h1-7,10H,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid?
3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid has a molecular weight of 332.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid is sourced from PubChem (CID 141377905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).