3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one

C22H42O4 — CID 67238185

IUPAC3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCOC1(O)C(=O)OCC1(C)C
InChIInChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-22(24)20(23)25-19-21(22,2)3/h24H,4-19H2,1-3H3
InChIKeyHYXMWUWHOCBUHW-UHFFFAOYSA-N
MW370.57 g/mol
LogP5.76
Rot. Bonds16

About 3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one

3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one (PubChem CID 67238185) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one
PubChem CID67238185
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCOC1(O)C(=O)OCC1(C)C
InChIInChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-22(24)20(23)25-19-21(22,2)3/h24H,4-19H2,1-3H3
InChIKeyHYXMWUWHOCBUHW-UHFFFAOYSA-N
XLogP5.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-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

octadecyl 2-methyloxirane-2-carboxylate
CID 86241443
hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
CID 102357004
2-decoxy-2-tridecyl-1,3-dioxan-5-one
CID 68854407
2-hydroxy-2-pentoxyindene-1,3-dione
CID 71345396
1-heptoxycycloheptan-1-ol
CID 175442996
2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid
CID 71341964
4,4-di(nonyl)oxolan-2-one
CID 139783002
3-methyl-3-octoxyazetidine
CID 83065433
(2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol
CID 174853596
1-sulfanyloxyoctane
CID 131981999
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
1,4-dioxane;1-pentoxypentane
CID 174356603

Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one?
The IUPAC name of 3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one (CID 67238185) is 3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one.
What is the SMILES notation for 3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one?
The canonical SMILES for 3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one is CCCCCCCCCCCCCCCCOC1(O)C(=O)OCC1(C)C.
What is the InChIKey of 3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one?
The InChIKey is HYXMWUWHOCBUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-22(24)20(23)25-19-21(22,2)3/h24H,4-19H2,1-3H3.
What are the key properties of 3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one?
3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one has a molecular weight of 370.57 g/mol, XLogP of 5.76, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 67238185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).