4-cyclohexylbutyl 2-hydroxybutanoate

C14H26O3 — CID 71453719

IUPAC4-cyclohexylbutyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCCCCC1CCCCC1
InChIInChI=1S/C14H26O3/c1-2-13(15)14(16)17-11-7-6-10-12-8-4-3-5-9-12/h12-13,15H,2-11H2,1H3
InChIKeyWRGZUYIQNOJIDA-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.05
Rot. Bonds7

About 4-cyclohexylbutyl 2-hydroxybutanoate

4-cyclohexylbutyl 2-hydroxybutanoate (PubChem CID 71453719) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-cyclohexylbutyl 2-hydroxybutanoate.

Molecular Properties

Compound Name4-cyclohexylbutyl 2-hydroxybutanoate
PubChem CID71453719
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name4-cyclohexylbutyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCCCCC1CCCCC1
InChIInChI=1S/C14H26O3/c1-2-13(15)14(16)17-11-7-6-10-12-8-4-3-5-9-12/h12-13,15H,2-11H2,1H3
InChIKeyWRGZUYIQNOJIDA-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.05
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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Related Compounds

l-Menthyl l-lactate
CID 7076215
(-)-Menthyl lactate
CID 62151
l-Menthyl D-lactate
CID 2724573
Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
CID 28358
2-Ethylhexyl lactate
CID 93026
2-Ethylhexyl L-(+)-lactate
CID 154073
(2S)-3-cyclohexyl-2-hydroxypropanoic acid
CID 12756210
3-Cyclohexylpropyl 2-hydroxybutanoate
CID 71459088
5-Cyclohexylpentyl 2-hydroxybutanoate
CID 71460899
(alphaR)-alpha-Hydroxycyclohexanepropanoic acid
CID 54438349
Octyldodecyl Lactate
CID 9885734
[(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate
CID 71455452

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbutyl 2-hydroxybutanoate?
The IUPAC name of 4-cyclohexylbutyl 2-hydroxybutanoate (CID 71453719) is 4-cyclohexylbutyl 2-hydroxybutanoate.
What is the SMILES notation for 4-cyclohexylbutyl 2-hydroxybutanoate?
The canonical SMILES for 4-cyclohexylbutyl 2-hydroxybutanoate is CCC(O)C(=O)OCCCCC1CCCCC1.
What is the InChIKey of 4-cyclohexylbutyl 2-hydroxybutanoate?
The InChIKey is WRGZUYIQNOJIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-2-13(15)14(16)17-11-7-6-10-12-8-4-3-5-9-12/h12-13,15H,2-11H2,1H3.
What are the key properties of 4-cyclohexylbutyl 2-hydroxybutanoate?
4-cyclohexylbutyl 2-hydroxybutanoate has a molecular weight of 242.36 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbutyl 2-hydroxybutanoate is sourced from PubChem (CID 71453719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).