2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol

C21H42O3 — CID 54052173

IUPAC2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CCCCCCCCCCCCCCCCC(CO)(CO)CO
InChIInChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-22,19-23)20-24/h2,22-24H,1,3-20H2
InChIKeyLTRDEGFRPYZVMM-UHFFFAOYSA-N
MW342.56 g/mol
LogP4.99
Rot. Bonds19

About 2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol

2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 54052173) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID54052173
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CCCCCCCCCCCCCCCCC(CO)(CO)CO
InChIInChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-22,19-23)20-24/h2,22-24H,1,3-20H2
InChIKeyLTRDEGFRPYZVMM-UHFFFAOYSA-N
XLogP4.99
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1,1,1-Tris(propoxymethyl)-9-decene
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2,3-Bis(dec-9-en-1-yl)butane-1,4-diol
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Frequently Asked Questions

What is the IUPAC name of 2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol (CID 54052173) is 2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol is C=CCCCCCCCCCCCCCCCC(CO)(CO)CO.
What is the InChIKey of 2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is LTRDEGFRPYZVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-22,19-23)20-24/h2,22-24H,1,3-20H2.
What are the key properties of 2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol?
2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 342.56 g/mol, XLogP of 4.99, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadec-16-enyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 54052173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).