6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one

C13H24O3 — CID 126657431

IUPAC6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one
SMILESCCCC(C)(C)CCC1CC(O)CC(=O)O1
InChIInChI=1S/C13H24O3/c1-4-6-13(2,3)7-5-11-8-10(14)9-12(15)16-11/h10-11,14H,4-9H2,1-3H3
InChIKeyZHMIMOZSOUVBRN-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.66
Rot. Bonds5

About 6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one

6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one (PubChem CID 126657431) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one
PubChem CID126657431
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one
SMILESCCCC(C)(C)CCC1CC(O)CC(=O)O1
InChIInChI=1S/C13H24O3/c1-4-6-13(2,3)7-5-11-8-10(14)9-12(15)16-11/h10-11,14H,4-9H2,1-3H3
InChIKeyZHMIMOZSOUVBRN-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Analyze 6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-4-hydroxyoxan-2-one
CID 20679563
(4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one
CID 67585850
(4R,6S)-6-(aminomethyl)-4-hydroxyoxan-2-one
CID 89253669
(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol
CID 157213334
6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one
CID 162920916
acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate
CID 143206459
(4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 166646217
4,8-diethyl-1,5-dioxocane-2,6-dione
CID 171057524
(4R,6R)-6-[2-[(1aR,2R,3R,3aR,6R,7aS,7bS)-2,6-dimethyl-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-3-yl]ethyl]-4-hydroxyoxan-2-one
CID 10870995
2-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]isoindole-1,3-dione
CID 25211441
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
(4R,6R)-6-(2-hydroxyethyl)-4-methyloxan-2-one
CID 44603863

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one?
The IUPAC name of 6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one (CID 126657431) is 6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one?
The canonical SMILES for 6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one is CCCC(C)(C)CCC1CC(O)CC(=O)O1.
What is the InChIKey of 6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one?
The InChIKey is ZHMIMOZSOUVBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-6-13(2,3)7-5-11-8-10(14)9-12(15)16-11/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one?
6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one has a molecular weight of 228.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one is sourced from PubChem (CID 126657431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).