butyl 3-hydroxyoctanoate

C12H24O3 — CID 22741639

IUPACbutyl 3-hydroxyoctanoate
SMILESCCCCCC(O)CC(=O)OCCCC
InChIInChI=1S/C12H24O3/c1-3-5-7-8-11(13)10-12(14)15-9-6-4-2/h11,13H,3-10H2,1-2H3
InChIKeyAPNXBXUEWPSQFF-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.66
Rot. Bonds9

About butyl 3-hydroxyoctanoate

butyl 3-hydroxyoctanoate (PubChem CID 22741639) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is butyl 3-hydroxyoctanoate.

Molecular Properties

Compound Namebutyl 3-hydroxyoctanoate
PubChem CID22741639
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namebutyl 3-hydroxyoctanoate
SMILESCCCCCC(O)CC(=O)OCCCC
InChIInChI=1S/C12H24O3/c1-3-5-7-8-11(13)10-12(14)15-9-6-4-2/h11,13H,3-10H2,1-2H3
InChIKeyAPNXBXUEWPSQFF-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
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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Related Compounds

12-Hydroxystearic acid
CID 7789
Glyceryl 1-monooctanoate
CID 3033877
1-Decanoylglycerol
CID 92926
Monolaurin
CID 14871
10-Hydroxystearic Acid
CID 9561835
(3S)-3-hydroxyoctanoic acid
CID 11367166
Methyl 12-hydroxystearate
CID 8840
(R)-3-hydroxytetradecanoic acid
CID 5288266
(+-)-3-Hydroxydodecanoic acid
CID 94216
3-Hydroxydecanoic acid, (3S)-
CID 5312799
Ethyl 3-hydroxyoctanoate
CID 110975
Ethyl 3-hydroxyhexanoate
CID 61293

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxyoctanoate?
The IUPAC name of butyl 3-hydroxyoctanoate (CID 22741639) is butyl 3-hydroxyoctanoate.
What is the SMILES notation for butyl 3-hydroxyoctanoate?
The canonical SMILES for butyl 3-hydroxyoctanoate is CCCCCC(O)CC(=O)OCCCC.
What is the InChIKey of butyl 3-hydroxyoctanoate?
The InChIKey is APNXBXUEWPSQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-3-5-7-8-11(13)10-12(14)15-9-6-4-2/h11,13H,3-10H2,1-2H3.
What are the key properties of butyl 3-hydroxyoctanoate?
butyl 3-hydroxyoctanoate has a molecular weight of 216.32 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxyoctanoate is sourced from PubChem (CID 22741639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).