4-butylcyclohexane-1,2-dicarboxylic acid

C12H20O4 — CID 23284163

IUPAC4-butylcyclohexane-1,2-dicarboxylic acid
SMILESCCCCC1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H20O4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h8-10H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyMXMNQVNQRNLVTQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.38
Rot. Bonds5

About 4-butylcyclohexane-1,2-dicarboxylic acid

4-butylcyclohexane-1,2-dicarboxylic acid (PubChem CID 23284163) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-butylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-butylcyclohexane-1,2-dicarboxylic acid
PubChem CID23284163
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-butylcyclohexane-1,2-dicarboxylic acid
SMILESCCCCC1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H20O4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h8-10H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyMXMNQVNQRNLVTQ-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride
CID 175118438
6-butyl-3-methylcycloheptane-1,2-diol
CID 123314380
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)
CID 23232814
[(1R,3S)-3-butylcyclopentyl]methanamine
CID 70345503
2-(3-cyclopropylpropylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid
CID 114512158
2-[(4-propylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54962940
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
2-(9-chloro-9-oxononyl)-5-pentylcyclohexane-1-carbonyl chloride
CID 88787340
4,5-dipropylcyclohexane-1,2-dicarboxylic acid
CID 58183345
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677

Frequently Asked Questions

What is the IUPAC name of 4-butylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 4-butylcyclohexane-1,2-dicarboxylic acid (CID 23284163) is 4-butylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 4-butylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 4-butylcyclohexane-1,2-dicarboxylic acid is CCCCC1CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 4-butylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is MXMNQVNQRNLVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-8-5-6-9(11(13)14)10(7-8)12(15)16/h8-10H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-butylcyclohexane-1,2-dicarboxylic acid?
4-butylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 23284163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).