5-butylcyclohex-3-ene-1,2-dicarboxylic acid

C12H18O4 — CID 23284162

IUPAC5-butylcyclohex-3-ene-1,2-dicarboxylic acid
SMILESCCCCC1C=CC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H18O4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h5-6,8-10H,2-4,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyALVLQQQFIOMOBW-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.15
Rot. Bonds5

About 5-butylcyclohex-3-ene-1,2-dicarboxylic acid

5-butylcyclohex-3-ene-1,2-dicarboxylic acid (PubChem CID 23284162) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-butylcyclohex-3-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-butylcyclohex-3-ene-1,2-dicarboxylic acid
PubChem CID23284162
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name5-butylcyclohex-3-ene-1,2-dicarboxylic acid
SMILESCCCCC1C=CC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H18O4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h5-6,8-10H,2-4,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyALVLQQQFIOMOBW-UHFFFAOYSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-butylcyclohex-3-ene-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

2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid
CID 11462312
4-butylcyclopent-2-en-1-ol
CID 13414982
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride
CID 175118438
4-methyl-7-prop-1-en-2-ylcyclohept-2-ene-1-carboxylic acid
CID 123771352
dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate
CID 3085768
3-hexylcyclohex-4-ene-1,2-dicarboxylic acid
CID 154117013
4,5-dipropylcyclohexane-1,2-dicarboxylic acid
CID 58183345
8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate
CID 23345613
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid
CID 22816193
4-(pentanoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209353

Frequently Asked Questions

What is the IUPAC name of 5-butylcyclohex-3-ene-1,2-dicarboxylic acid?
The IUPAC name of 5-butylcyclohex-3-ene-1,2-dicarboxylic acid (CID 23284162) is 5-butylcyclohex-3-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 5-butylcyclohex-3-ene-1,2-dicarboxylic acid?
The canonical SMILES for 5-butylcyclohex-3-ene-1,2-dicarboxylic acid is CCCCC1C=CC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 5-butylcyclohex-3-ene-1,2-dicarboxylic acid?
The InChIKey is ALVLQQQFIOMOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h5-6,8-10H,2-4,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-butylcyclohex-3-ene-1,2-dicarboxylic acid?
5-butylcyclohex-3-ene-1,2-dicarboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylcyclohex-3-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 23284162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).