3,3-dihexylpentane-2,4-diol

C17H36O2 — CID 21414890

IUPAC3,3-dihexylpentane-2,4-diol
SMILESCCCCCCC(CCCCCC)(C(C)O)C(C)O
InChIInChI=1S/C17H36O2/c1-5-7-9-11-13-17(15(3)18,16(4)19)14-12-10-8-6-2/h15-16,18-19H,5-14H2,1-4H3
InChIKeyZZHUVZNKNHXDQC-UHFFFAOYSA-N
MW272.47 g/mol
LogP4.68
Rot. Bonds12

About 3,3-dihexylpentane-2,4-diol

3,3-dihexylpentane-2,4-diol (PubChem CID 21414890) has the molecular formula C17H36O2 and a molecular weight of 272.47 g/mol. Its IUPAC name is 3,3-dihexylpentane-2,4-diol.

Molecular Properties

Compound Name3,3-dihexylpentane-2,4-diol
PubChem CID21414890
Molecular FormulaC17H36O2
Molecular Weight272.47 g/mol
Exact Mass272.27
IUPAC Name3,3-dihexylpentane-2,4-diol
SMILESCCCCCCC(CCCCCC)(C(C)O)C(C)O
InChIInChI=1S/C17H36O2/c1-5-7-9-11-13-17(15(3)18,16(4)19)14-12-10-8-6-2/h15-16,18-19H,5-14H2,1-4H3
InChIKeyZZHUVZNKNHXDQC-UHFFFAOYSA-N
XLogP4.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10,10-di(propan-2-yl)octacosane
CID 152510996
3,3-dimethylnonan-2-ol
CID 19931299
3-decyltridecane-2,3-diol
CID 175905550
3,3-dimethyldecan-2-ol
CID 87975868
4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol
CID 19375238
3-chloro-3-methylpentadecan-2-ol
CID 87770465
octane;propan-2-ol
CID 160746796
3-methyl-3-propyloctan-2-ol
CID 20501793
2,3-dimethyl-3-propan-2-yldodecane
CID 150435624
4,4-dimethyldecan-2-ol
CID 19931322
4-butan-2-yl-3-methyl-4-propylnonane
CID 123540962
2,3-dimethyltridecan-3-ol
CID 14591139

Frequently Asked Questions

What is the IUPAC name of 3,3-dihexylpentane-2,4-diol?
The IUPAC name of 3,3-dihexylpentane-2,4-diol (CID 21414890) is 3,3-dihexylpentane-2,4-diol.
What is the SMILES notation for 3,3-dihexylpentane-2,4-diol?
The canonical SMILES for 3,3-dihexylpentane-2,4-diol is CCCCCCC(CCCCCC)(C(C)O)C(C)O.
What is the InChIKey of 3,3-dihexylpentane-2,4-diol?
The InChIKey is ZZHUVZNKNHXDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2/c1-5-7-9-11-13-17(15(3)18,16(4)19)14-12-10-8-6-2/h15-16,18-19H,5-14H2,1-4H3.
What are the key properties of 3,3-dihexylpentane-2,4-diol?
3,3-dihexylpentane-2,4-diol has a molecular weight of 272.47 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihexylpentane-2,4-diol is sourced from PubChem (CID 21414890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).