5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol

C16H34O3 — CID 134416227

IUPAC5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol
SMILESCCC(O)CC(C)(CC)OCC(O)CC(C)(C)CC
InChIInChI=1S/C16H34O3/c1-7-13(17)11-16(6,9-3)19-12-14(18)10-15(4,5)8-2/h13-14,17-18H,7-12H2,1-6H3
InChIKeyOXDLBWMAYSVBBE-UHFFFAOYSA-N
MW274.44 g/mol
LogP3.52
Rot. Bonds10

About 5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol

5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol (PubChem CID 134416227) has the molecular formula C16H34O3 and a molecular weight of 274.44 g/mol. Its IUPAC name is 5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol.

Molecular Properties

Compound Name5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol
PubChem CID134416227
Molecular FormulaC16H34O3
Molecular Weight274.44 g/mol
Exact Mass274.25
IUPAC Name5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol
SMILESCCC(O)CC(C)(CC)OCC(O)CC(C)(C)CC
InChIInChI=1S/C16H34O3/c1-7-13(17)11-16(6,9-3)19-12-14(18)10-15(4,5)8-2/h13-14,17-18H,7-12H2,1-6H3
InChIKeyOXDLBWMAYSVBBE-UHFFFAOYSA-N
XLogP3.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol?
The IUPAC name of 5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol (CID 134416227) is 5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol.
What is the SMILES notation for 5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol?
The canonical SMILES for 5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol is CCC(O)CC(C)(CC)OCC(O)CC(C)(C)CC.
What is the InChIKey of 5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol?
The InChIKey is OXDLBWMAYSVBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3/c1-7-13(17)11-16(6,9-3)19-12-14(18)10-15(4,5)8-2/h13-14,17-18H,7-12H2,1-6H3.
What are the key properties of 5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol?
5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol has a molecular weight of 274.44 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-4,4-dimethylhexoxy)-5-methylheptan-3-ol is sourced from PubChem (CID 134416227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).