5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid

C12H16O4 — CID 91056629

IUPAC5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid
SMILESCCCCC1=CC=C(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H16O4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h5-6,10H,2-4,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyZGXMYWUXWJWNBM-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.22
Rot. Bonds5

About 5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid

5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid (PubChem CID 91056629) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid
PubChem CID91056629
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid
SMILESCCCCC1=CC=C(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H16O4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h5-6,10H,2-4,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyZGXMYWUXWJWNBM-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hexylitaconic Acid
CID 11447214
6-Methylcyclohex-1-ene-1-carboxylic acid
CID 10888002
Sedanonic acid
CID 12367058
Crotocembraneic Acid
CID 5471235
Neocrotocembraneic Acid
CID 5471236
(-)-Hexylitaconic acid
CID 25837749
(-)-Rel-acora-2,4(14),8-trien-15-oic acid
CID 51040470
(8R,8aS)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 38351683
(1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
CID 927461
(7S,9aS)-7,9a-dimethyl-3-oxo-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid
CID 145966289
4-(4-Methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
CID 3768552
3,7-Dimethyl-2E-octene-1,8-dioic acid
CID 11745660

Frequently Asked Questions

What is the IUPAC name of 5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid?
The IUPAC name of 5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid (CID 91056629) is 5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid?
The canonical SMILES for 5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid is CCCCC1=CC=C(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid?
The InChIKey is ZGXMYWUXWJWNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h5-6,10H,2-4,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid?
5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylcyclohexa-2,4-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 91056629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).