4,4-dimethylhexadecan-3-ol

C18H38O — CID 168719984

IUPAC4,4-dimethylhexadecan-3-ol
SMILESCCCCCCCCCCCCC(C)(C)C(O)CC
InChIInChI=1S/C18H38O/c1-5-7-8-9-10-11-12-13-14-15-16-18(3,4)17(19)6-2/h17,19H,5-16H2,1-4H3
InChIKeyKRUUHPABXWCTQX-UHFFFAOYSA-N
MW270.50 g/mol
LogP6.09
Rot. Bonds13

About 4,4-dimethylhexadecan-3-ol

4,4-dimethylhexadecan-3-ol (PubChem CID 168719984) has the molecular formula C18H38O and a molecular weight of 270.50 g/mol. Its IUPAC name is 4,4-dimethylhexadecan-3-ol.

Molecular Properties

Compound Name4,4-dimethylhexadecan-3-ol
PubChem CID168719984
Molecular FormulaC18H38O
Molecular Weight270.50 g/mol
Exact Mass270.29
IUPAC Name4,4-dimethylhexadecan-3-ol
SMILESCCCCCCCCCCCCC(C)(C)C(O)CC
InChIInChI=1S/C18H38O/c1-5-7-8-9-10-11-12-13-14-15-16-18(3,4)17(19)6-2/h17,19H,5-16H2,1-4H3
InChIKeyKRUUHPABXWCTQX-UHFFFAOYSA-N
XLogP6.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4,4-dimethylhexadecan-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

Related Compounds

3,3-dimethylnonan-2-ol
CID 19931299
3,3-dimethyldecan-2-ol
CID 87975868
acetic acid;1-amino-3,3-dimethylpentadecan-2-ol;hydrochloride
CID 175116367
2,3,3-trimethyloctadecane
CID 90966938
4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol
CID 19375238
2-butyl-2-methylpentane-1,3-diol
CID 14742514
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
2,2-dimethyl-1-sulfanylnonadecan-1-ol;hexadecane-1-thiol
CID 88727756
11-(2-methylheptan-2-yl)docosane
CID 57252514
2,4,4-trimethyloctan-3-ol
CID 57242612
5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol
CID 14195680
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhexadecan-3-ol?
The IUPAC name of 4,4-dimethylhexadecan-3-ol (CID 168719984) is 4,4-dimethylhexadecan-3-ol.
What is the SMILES notation for 4,4-dimethylhexadecan-3-ol?
The canonical SMILES for 4,4-dimethylhexadecan-3-ol is CCCCCCCCCCCCC(C)(C)C(O)CC.
What is the InChIKey of 4,4-dimethylhexadecan-3-ol?
The InChIKey is KRUUHPABXWCTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O/c1-5-7-8-9-10-11-12-13-14-15-16-18(3,4)17(19)6-2/h17,19H,5-16H2,1-4H3.
What are the key properties of 4,4-dimethylhexadecan-3-ol?
4,4-dimethylhexadecan-3-ol has a molecular weight of 270.50 g/mol, XLogP of 6.09, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhexadecan-3-ol is sourced from PubChem (CID 168719984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).