icosane-2,5,6-triol

C20H42O3 — CID 90443113

IUPACicosane-2,5,6-triol
SMILESCCCCCCCCCCCCCCC(O)C(O)CCC(C)O
InChIInChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)20(23)17-16-18(2)21/h18-23H,3-17H2,1-2H3
InChIKeyJMBMWEBBLWMGBA-UHFFFAOYSA-N
MW330.55 g/mol
LogP4.96
Rot. Bonds17

About icosane-2,5,6-triol

icosane-2,5,6-triol (PubChem CID 90443113) has the molecular formula C20H42O3 and a molecular weight of 330.55 g/mol. Its IUPAC name is icosane-2,5,6-triol.

Molecular Properties

Compound Nameicosane-2,5,6-triol
PubChem CID90443113
Molecular FormulaC20H42O3
Molecular Weight330.55 g/mol
Exact Mass330.31
IUPAC Nameicosane-2,5,6-triol
SMILESCCCCCCCCCCCCCCC(O)C(O)CCC(C)O
InChIInChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)20(23)17-16-18(2)21/h18-23H,3-17H2,1-2H3
InChIKeyJMBMWEBBLWMGBA-UHFFFAOYSA-N
XLogP4.96
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.55
LogP ≤ 54.96
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

heptadecane-2,5,6-triol
CID 90443080
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
nonacosane-14,15-diol
CID 91509633
heptane;heptan-2-ol
CID 157400640
(2S)-octadecan-2-ol
CID 25022019
octan-2-ol
CID 20083
docosan-2-ol
CID 14151025
henicosan-2-ol
CID 14151023
hexadecane-2,4,5-triol
CID 90443038
16-methylheptadecane-7,8-diol
CID 118508542
pentadecane-4,5-diol
CID 103454846
octan-2-ol;vanadium
CID 175998662

Frequently Asked Questions

What is the IUPAC name of icosane-2,5,6-triol?
The IUPAC name of icosane-2,5,6-triol (CID 90443113) is icosane-2,5,6-triol.
What is the SMILES notation for icosane-2,5,6-triol?
The canonical SMILES for icosane-2,5,6-triol is CCCCCCCCCCCCCCC(O)C(O)CCC(C)O.
What is the InChIKey of icosane-2,5,6-triol?
The InChIKey is JMBMWEBBLWMGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)20(23)17-16-18(2)21/h18-23H,3-17H2,1-2H3.
What are the key properties of icosane-2,5,6-triol?
icosane-2,5,6-triol has a molecular weight of 330.55 g/mol, XLogP of 4.96, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosane-2,5,6-triol is sourced from PubChem (CID 90443113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).