hexadecane-1,3,16-triol

C16H34O3 — CID 90439794

IUPAChexadecane-1,3,16-triol
SMILESOCCCCCCCCCCCCCC(O)CCO
InChIInChI=1S/C16H34O3/c17-14-11-9-7-5-3-1-2-4-6-8-10-12-16(19)13-15-18/h16-19H,1-15H2
InChIKeyXCTKSTGRGKYBRH-UHFFFAOYSA-N
MW274.44 g/mol
LogP3.40
Rot. Bonds15

About hexadecane-1,3,16-triol

hexadecane-1,3,16-triol (PubChem CID 90439794) has the molecular formula C16H34O3 and a molecular weight of 274.44 g/mol. Its IUPAC name is hexadecane-1,3,16-triol.

Molecular Properties

Compound Namehexadecane-1,3,16-triol
PubChem CID90439794
Molecular FormulaC16H34O3
Molecular Weight274.44 g/mol
Exact Mass274.25
IUPAC Namehexadecane-1,3,16-triol
SMILESOCCCCCCCCCCCCCC(O)CCO
InChIInChI=1S/C16H34O3/c17-14-11-9-7-5-3-1-2-4-6-8-10-12-16(19)13-15-18/h16-19H,1-15H2
InChIKeyXCTKSTGRGKYBRH-UHFFFAOYSA-N
XLogP3.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.44
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecane-1,3,18-triol
CID 90439804
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
tridecane-1,4,13-triol
CID 90439734
undecane-1,1,9,11-tetrol
CID 123331969
heptadecane-1,7-diol
CID 130297854
tridecane-1,5-diol
CID 15587437
tetradecane-1,11-diol
CID 11390599
17-methyloctadecane-1,11-diol
CID 91311361
tetracosane-1,19-diol
CID 175364022
heptadecane-1,11-diol
CID 130297922

Frequently Asked Questions

What is the IUPAC name of hexadecane-1,3,16-triol?
The IUPAC name of hexadecane-1,3,16-triol (CID 90439794) is hexadecane-1,3,16-triol.
What is the SMILES notation for hexadecane-1,3,16-triol?
The canonical SMILES for hexadecane-1,3,16-triol is OCCCCCCCCCCCCCC(O)CCO.
What is the InChIKey of hexadecane-1,3,16-triol?
The InChIKey is XCTKSTGRGKYBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3/c17-14-11-9-7-5-3-1-2-4-6-8-10-12-16(19)13-15-18/h16-19H,1-15H2.
What are the key properties of hexadecane-1,3,16-triol?
hexadecane-1,3,16-triol has a molecular weight of 274.44 g/mol, XLogP of 3.40, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-1,3,16-triol is sourced from PubChem (CID 90439794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).