1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid

C13H24O3 — CID 79428551

IUPAC1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(CCCCO)(C(=O)O)CC1
InChIInChI=1S/C13H24O3/c1-12(2)6-8-13(9-7-12,11(15)16)5-3-4-10-14/h14H,3-10H2,1-2H3,(H,15,16)
InChIKeyVOBLMJWMPGHAHA-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.82
Rot. Bonds5

About 1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid

1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 79428551) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID79428551
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(CCCCO)(C(=O)O)CC1
InChIInChI=1S/C13H24O3/c1-12(2)6-8-13(9-7-12,11(15)16)5-3-4-10-14/h14H,3-10H2,1-2H3,(H,15,16)
InChIKeyVOBLMJWMPGHAHA-UHFFFAOYSA-N
XLogP2.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid (CID 79428551) is 1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid is CC1(C)CCC(CCCCO)(C(=O)O)CC1.
What is the InChIKey of 1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is VOBLMJWMPGHAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-12(2)6-8-13(9-7-12,11(15)16)5-3-4-10-14/h14H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 228.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79428551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).