hexadecane-2,4,5-triol

C16H34O3 — CID 90443038

IUPAChexadecane-2,4,5-triol
SMILESCCCCCCCCCCCC(O)C(O)CC(C)O
InChIInChI=1S/C16H34O3/c1-3-4-5-6-7-8-9-10-11-12-15(18)16(19)13-14(2)17/h14-19H,3-13H2,1-2H3
InChIKeyWJRCLUZIYADFMU-UHFFFAOYSA-N
MW274.44 g/mol
LogP3.40
Rot. Bonds13

About hexadecane-2,4,5-triol

hexadecane-2,4,5-triol (PubChem CID 90443038) has the molecular formula C16H34O3 and a molecular weight of 274.44 g/mol. Its IUPAC name is hexadecane-2,4,5-triol.

Molecular Properties

Compound Namehexadecane-2,4,5-triol
PubChem CID90443038
Molecular FormulaC16H34O3
Molecular Weight274.44 g/mol
Exact Mass274.25
IUPAC Namehexadecane-2,4,5-triol
SMILESCCCCCCCCCCCC(O)C(O)CC(C)O
InChIInChI=1S/C16H34O3/c1-3-4-5-6-7-8-9-10-11-12-15(18)16(19)13-14(2)17/h14-19H,3-13H2,1-2H3
InChIKeyWJRCLUZIYADFMU-UHFFFAOYSA-N
XLogP3.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
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

nonacosane-14,15-diol
CID 91509633
heptadecane-2,5,6-triol
CID 90443080
icosane-2,5,6-triol
CID 90443113
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
(7R,8S,10S)-nonacosane-7,8,10-triol
CID 163189131
16-methylheptadecane-7,8-diol
CID 118508542
pentadecane-4,5-diol
CID 103454846
(2R,4R)-decane-2,4-diol
CID 16752205
dodecane-1,2,4,5-tetrol
CID 175058574
(2R,3S)-dodecane-2,3-diol
CID 163394646
(2S)-octadecan-2-ol
CID 25022019
heptane;heptan-2-ol
CID 157400640

Frequently Asked Questions

What is the IUPAC name of hexadecane-2,4,5-triol?
The IUPAC name of hexadecane-2,4,5-triol (CID 90443038) is hexadecane-2,4,5-triol.
What is the SMILES notation for hexadecane-2,4,5-triol?
The canonical SMILES for hexadecane-2,4,5-triol is CCCCCCCCCCCC(O)C(O)CC(C)O.
What is the InChIKey of hexadecane-2,4,5-triol?
The InChIKey is WJRCLUZIYADFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3/c1-3-4-5-6-7-8-9-10-11-12-15(18)16(19)13-14(2)17/h14-19H,3-13H2,1-2H3.
What are the key properties of hexadecane-2,4,5-triol?
hexadecane-2,4,5-triol has a molecular weight of 274.44 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-2,4,5-triol is sourced from PubChem (CID 90443038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).