3-(1-hydroxyoctyl)-4-methyloxolan-2-one

C13H24O3 — CID 91292800

IUPAC3-(1-hydroxyoctyl)-4-methyloxolan-2-one
SMILESCCCCCCCC(O)C1C(=O)OCC1C
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-8-11(14)12-10(2)9-16-13(12)15/h10-12,14H,3-9H2,1-2H3
InChIKeyIHIRJZMRQPEZKV-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.52
Rot. Bonds7

About 3-(1-hydroxyoctyl)-4-methyloxolan-2-one

3-(1-hydroxyoctyl)-4-methyloxolan-2-one (PubChem CID 91292800) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-(1-hydroxyoctyl)-4-methyloxolan-2-one.

Molecular Properties

Compound Name3-(1-hydroxyoctyl)-4-methyloxolan-2-one
PubChem CID91292800
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3-(1-hydroxyoctyl)-4-methyloxolan-2-one
SMILESCCCCCCCC(O)C1C(=O)OCC1C
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-8-11(14)12-10(2)9-16-13(12)15/h10-12,14H,3-9H2,1-2H3
InChIKeyIHIRJZMRQPEZKV-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.52
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

(3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11041455
Virginiamycin butanolide C
CID 131000
Mkn-004D
CID 10888662
(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 11805213
4,10-Dihydroxy-10-methyl-dodecan-4-olide
CID 25198820
2-Methyl-3-(oxolan-2-yl)propanoic acid
CID 10931706
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
2-Carboxy-4-dodecanolide
CID 85931447
(2s,3r)-2-Hexyl-3-Hydroxynonanoic Acid
CID 53308656
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one
CID 155566481
trans-2-(6-Methylheptanol-1-YL)3-hydroxymethyl-4butanolide
CID 134812

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyoctyl)-4-methyloxolan-2-one?
The IUPAC name of 3-(1-hydroxyoctyl)-4-methyloxolan-2-one (CID 91292800) is 3-(1-hydroxyoctyl)-4-methyloxolan-2-one.
What is the SMILES notation for 3-(1-hydroxyoctyl)-4-methyloxolan-2-one?
The canonical SMILES for 3-(1-hydroxyoctyl)-4-methyloxolan-2-one is CCCCCCCC(O)C1C(=O)OCC1C.
What is the InChIKey of 3-(1-hydroxyoctyl)-4-methyloxolan-2-one?
The InChIKey is IHIRJZMRQPEZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-4-5-6-7-8-11(14)12-10(2)9-16-13(12)15/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 3-(1-hydroxyoctyl)-4-methyloxolan-2-one?
3-(1-hydroxyoctyl)-4-methyloxolan-2-one has a molecular weight of 228.33 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyoctyl)-4-methyloxolan-2-one is sourced from PubChem (CID 91292800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).