1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid

C12H20O5 — CID 90859114

IUPAC1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCCC1(CCCCO)C(=O)O
InChIInChI=1S/C12H20O5/c13-8-4-3-7-12(11(16)17)6-2-1-5-9(12)10(14)15/h9,13H,1-8H2,(H,14,15)(H,16,17)
InChIKeyAVTNPFKTLXZNOW-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.49
Rot. Bonds6

About 1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid

1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 90859114) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID90859114
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCCC1(CCCCO)C(=O)O
InChIInChI=1S/C12H20O5/c13-8-4-3-7-12(11(16)17)6-2-1-5-9(12)10(14)15/h9,13H,1-8H2,(H,14,15)(H,16,17)
InChIKeyAVTNPFKTLXZNOW-UHFFFAOYSA-N
XLogP1.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propylcyclohexane-1,2-dicarboxylic acid
CID 18175920
1-decylcyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
CID 159036419
1-(2-methoxyethyl)cyclohexane-1,2-dicarboxylic acid;prop-1-ene
CID 159439437
1-tetradec-2-enylcyclohexane-1,2-dicarboxylic acid
CID 54086177
1-(2-carboxyhexyl)cyclohexane-1,2-dicarboxylic acid
CID 121349084
spiro[5.6]dodecane-12-carboxylic acid
CID 59513338
2-cyclopropyl-3-(4-hydroxybutyl)oxolane-3-carboxylic acid
CID 104509164
2-cyclopropyl-3-(6-hydroxyhexyl)oxolane-3-carboxylic acid
CID 107704758
1,2-dihexylcyclohexane-1-carboxylic acid
CID 18962215
(1R)-2,2-difluorocycloheptane-1-carboxylic acid
CID 97297799
2-(2-hydroxyethoxy)ethanol;1-methylcyclohexane-1,2-dicarboxylic acid
CID 70501702
1-(2-prop-2-enoyloxypropyl)cyclohexane-1,2-dicarboxylic acid
CID 56634315

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid (CID 90859114) is 1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid is O=C(O)C1CCCCC1(CCCCO)C(=O)O.
What is the InChIKey of 1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is AVTNPFKTLXZNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c13-8-4-3-7-12(11(16)17)6-2-1-5-9(12)10(14)15/h9,13H,1-8H2,(H,14,15)(H,16,17).
What are the key properties of 1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid?
1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 90859114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).