cyclohepta-1,3,5-triene-1,3-dicarboxylic acid

C9H8O4 — CID 174365369

IUPACcyclohepta-1,3,5-triene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CCC(C(=O)O)=C1
InChIInChI=1S/C9H8O4/c10-8(11)6-3-1-2-4-7(5-6)9(12)13/h1-3,5H,4H2,(H,10,11)(H,12,13)
InChIKeyWFYPMGMVVDYGSM-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.97
Rot. Bonds2

About cyclohepta-1,3,5-triene-1,3-dicarboxylic acid

cyclohepta-1,3,5-triene-1,3-dicarboxylic acid (PubChem CID 174365369) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is cyclohepta-1,3,5-triene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecyclohepta-1,3,5-triene-1,3-dicarboxylic acid
PubChem CID174365369
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Namecyclohepta-1,3,5-triene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CCC(C(=O)O)=C1
InChIInChI=1S/C9H8O4/c10-8(11)6-3-1-2-4-7(5-6)9(12)13/h1-3,5H,4H2,(H,10,11)(H,12,13)
InChIKeyWFYPMGMVVDYGSM-UHFFFAOYSA-N
XLogP0.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid
CID 143586482
cyclopenta-1,3-diene-1-carboxylic acid;N-hydroperoxyhydroxylamine
CID 91339514
1,2-di(cyclopenta-1,3-dien-1-yl)ethane-1,2-dione
CID 123601552
cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
CID 67301539
2-(cyclopenta-1,3-diene-1-carbonyl)benzoic acid
CID 517151
3-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid
CID 162158340
5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 149049652
2,3-di(cyclopenta-1,3-dien-1-yl)but-2-enoic acid
CID 54527252
1-cyclopenta-1,3-dien-1-yl-2,2-dimethylpropan-1-one
CID 12861283
N-hydroxy-N-methylcyclopenta-1,3-diene-1-carboxamide
CID 22887606
4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid
CID 143286491
7H-indazole-3-carboxylic acid
CID 170434089

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-triene-1,3-dicarboxylic acid?
The IUPAC name of cyclohepta-1,3,5-triene-1,3-dicarboxylic acid (CID 174365369) is cyclohepta-1,3,5-triene-1,3-dicarboxylic acid.
What is the SMILES notation for cyclohepta-1,3,5-triene-1,3-dicarboxylic acid?
The canonical SMILES for cyclohepta-1,3,5-triene-1,3-dicarboxylic acid is O=C(O)C1=CC=CCC(C(=O)O)=C1.
What is the InChIKey of cyclohepta-1,3,5-triene-1,3-dicarboxylic acid?
The InChIKey is WFYPMGMVVDYGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-8(11)6-3-1-2-4-7(5-6)9(12)13/h1-3,5H,4H2,(H,10,11)(H,12,13).
What are the key properties of cyclohepta-1,3,5-triene-1,3-dicarboxylic acid?
cyclohepta-1,3,5-triene-1,3-dicarboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-triene-1,3-dicarboxylic acid is sourced from PubChem (CID 174365369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).