heptadecane-2,5,6-triol

C17H36O3 — CID 90443080

IUPACheptadecane-2,5,6-triol
SMILESCCCCCCCCCCCC(O)C(O)CCC(C)O
InChIInChI=1S/C17H36O3/c1-3-4-5-6-7-8-9-10-11-12-16(19)17(20)14-13-15(2)18/h15-20H,3-14H2,1-2H3
InChIKeyKNBWCINTRKSZTG-UHFFFAOYSA-N
MW288.47 g/mol
LogP3.79
Rot. Bonds14

About heptadecane-2,5,6-triol

heptadecane-2,5,6-triol (PubChem CID 90443080) has the molecular formula C17H36O3 and a molecular weight of 288.47 g/mol. Its IUPAC name is heptadecane-2,5,6-triol.

Molecular Properties

Compound Nameheptadecane-2,5,6-triol
PubChem CID90443080
Molecular FormulaC17H36O3
Molecular Weight288.47 g/mol
Exact Mass288.27
IUPAC Nameheptadecane-2,5,6-triol
SMILESCCCCCCCCCCCC(O)C(O)CCC(C)O
InChIInChI=1S/C17H36O3/c1-3-4-5-6-7-8-9-10-11-12-16(19)17(20)14-13-15(2)18/h15-20H,3-14H2,1-2H3
InChIKeyKNBWCINTRKSZTG-UHFFFAOYSA-N
XLogP3.79
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.47
LogP ≤ 53.79
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

icosane-2,5,6-triol
CID 90443113
(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 heptadecane-2,5,6-triol?
The IUPAC name of heptadecane-2,5,6-triol (CID 90443080) is heptadecane-2,5,6-triol.
What is the SMILES notation for heptadecane-2,5,6-triol?
The canonical SMILES for heptadecane-2,5,6-triol is CCCCCCCCCCCC(O)C(O)CCC(C)O.
What is the InChIKey of heptadecane-2,5,6-triol?
The InChIKey is KNBWCINTRKSZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3/c1-3-4-5-6-7-8-9-10-11-12-16(19)17(20)14-13-15(2)18/h15-20H,3-14H2,1-2H3.
What are the key properties of heptadecane-2,5,6-triol?
heptadecane-2,5,6-triol has a molecular weight of 288.47 g/mol, XLogP of 3.79, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecane-2,5,6-triol is sourced from PubChem (CID 90443080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).