3-cyclohexylpropyl 2-hydroxybutanoate

C13H24O3 — CID 71459088

IUPAC3-cyclohexylpropyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCCCC1CCCCC1
InChIInChI=1S/C13H24O3/c1-2-12(14)13(15)16-10-6-9-11-7-4-3-5-8-11/h11-12,14H,2-10H2,1H3
InChIKeyJGKAHLWNMQJXOB-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.66
Rot. Bonds6

About 3-cyclohexylpropyl 2-hydroxybutanoate

3-cyclohexylpropyl 2-hydroxybutanoate (PubChem CID 71459088) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-cyclohexylpropyl 2-hydroxybutanoate.

Molecular Properties

Compound Name3-cyclohexylpropyl 2-hydroxybutanoate
PubChem CID71459088
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3-cyclohexylpropyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCCCC1CCCCC1
InChIInChI=1S/C13H24O3/c1-2-12(14)13(15)16-10-6-9-11-7-4-3-5-8-11/h11-12,14H,2-10H2,1H3
InChIKeyJGKAHLWNMQJXOB-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-cyclohexylpropyl 2-hydroxybutanoate?
The IUPAC name of 3-cyclohexylpropyl 2-hydroxybutanoate (CID 71459088) is 3-cyclohexylpropyl 2-hydroxybutanoate.
What is the SMILES notation for 3-cyclohexylpropyl 2-hydroxybutanoate?
The canonical SMILES for 3-cyclohexylpropyl 2-hydroxybutanoate is CCC(O)C(=O)OCCCC1CCCCC1.
What is the InChIKey of 3-cyclohexylpropyl 2-hydroxybutanoate?
The InChIKey is JGKAHLWNMQJXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-2-12(14)13(15)16-10-6-9-11-7-4-3-5-8-11/h11-12,14H,2-10H2,1H3.
What are the key properties of 3-cyclohexylpropyl 2-hydroxybutanoate?
3-cyclohexylpropyl 2-hydroxybutanoate has a molecular weight of 228.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropyl 2-hydroxybutanoate is sourced from PubChem (CID 71459088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).