3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one

C14H26O3 — CID 91571062

IUPAC3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one
SMILESCCC(C)CCCCC(O)C1C(=O)OCC1C
InChIInChI=1S/C14H26O3/c1-4-10(2)7-5-6-8-12(15)13-11(3)9-17-14(13)16/h10-13,15H,4-9H2,1-3H3
InChIKeyUQQZVFFNZILWPV-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.76
Rot. Bonds7

About 3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one

3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one (PubChem CID 91571062) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one.

Molecular Properties

Compound Name3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one
PubChem CID91571062
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one
SMILESCCC(C)CCCCC(O)C1C(=O)OCC1C
InChIInChI=1S/C14H26O3/c1-4-10(2)7-5-6-8-12(15)13-11(3)9-17-14(13)16/h10-13,15H,4-9H2,1-3H3
InChIKeyUQQZVFFNZILWPV-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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-hydroxy-6-methyloctyl)-4-methyloxolan-2-one?
The IUPAC name of 3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one (CID 91571062) is 3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one.
What is the SMILES notation for 3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one?
The canonical SMILES for 3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one is CCC(C)CCCCC(O)C1C(=O)OCC1C.
What is the InChIKey of 3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one?
The InChIKey is UQQZVFFNZILWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-10(2)7-5-6-8-12(15)13-11(3)9-17-14(13)16/h10-13,15H,4-9H2,1-3H3.
What are the key properties of 3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one?
3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one has a molecular weight of 242.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-6-methyloctyl)-4-methyloxolan-2-one is sourced from PubChem (CID 91571062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).