hexadec-4-ene-1,2,3-triol

C16H32O3 — CID 88850447

IUPAChexadec-4-ene-1,2,3-triol
SMILESCCCCCCCCCCCC=CC(O)C(O)CO
InChIInChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)16(19)14-17/h12-13,15-19H,2-11,14H2,1H3
InChIKeyUHPYYWNMKAADHT-UHFFFAOYSA-N
MW272.43 g/mol
LogP3.18
Rot. Bonds13

About hexadec-4-ene-1,2,3-triol

hexadec-4-ene-1,2,3-triol (PubChem CID 88850447) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is hexadec-4-ene-1,2,3-triol.

Molecular Properties

Compound Namehexadec-4-ene-1,2,3-triol
PubChem CID88850447
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Namehexadec-4-ene-1,2,3-triol
SMILESCCCCCCCCCCCC=CC(O)C(O)CO
InChIInChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)16(19)14-17/h12-13,15-19H,2-11,14H2,1H3
InChIKeyUHPYYWNMKAADHT-UHFFFAOYSA-N
XLogP3.18
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of hexadec-4-ene-1,2,3-triol?
The IUPAC name of hexadec-4-ene-1,2,3-triol (CID 88850447) is hexadec-4-ene-1,2,3-triol.
What is the SMILES notation for hexadec-4-ene-1,2,3-triol?
The canonical SMILES for hexadec-4-ene-1,2,3-triol is CCCCCCCCCCCC=CC(O)C(O)CO.
What is the InChIKey of hexadec-4-ene-1,2,3-triol?
The InChIKey is UHPYYWNMKAADHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)16(19)14-17/h12-13,15-19H,2-11,14H2,1H3.
What are the key properties of hexadec-4-ene-1,2,3-triol?
hexadec-4-ene-1,2,3-triol has a molecular weight of 272.43 g/mol, XLogP of 3.18, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-4-ene-1,2,3-triol is sourced from PubChem (CID 88850447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).