pentadeca-1,3-diene-1,1,2-triol

C15H28O3 — CID 139766609

IUPACpentadeca-1,3-diene-1,1,2-triol
SMILESCCCCCCCCCCCC=CC(O)=C(O)O
InChIInChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18/h12-13,16-18H,2-11H2,1H3
InChIKeyJMHHNYBKPRFIJY-UHFFFAOYSA-N
MW256.39 g/mol
LogP5.31
Rot. Bonds11

About pentadeca-1,3-diene-1,1,2-triol

pentadeca-1,3-diene-1,1,2-triol (PubChem CID 139766609) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is pentadeca-1,3-diene-1,1,2-triol.

Molecular Properties

Compound Namepentadeca-1,3-diene-1,1,2-triol
PubChem CID139766609
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namepentadeca-1,3-diene-1,1,2-triol
SMILESCCCCCCCCCCCC=CC(O)=C(O)O
InChIInChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18/h12-13,16-18H,2-11H2,1H3
InChIKeyJMHHNYBKPRFIJY-UHFFFAOYSA-N
XLogP5.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.39
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

trideca-1,3,5-triene-1,1,2-triol
CID 139766523
octadeca-1,3,5,7-tetraene-1,1,2-triol
CID 139766689
alumane;hexadec-2-enoic acid
CID 174818671
(2Z,4E)-2,3-dihydroxyoctadeca-2,4-dienoic acid
CID 134781459
undec-2-enoic acid
CID 519180
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,11-dienoic acid
CID 54537818
(Z)-non-2-enamide
CID 97047009
octadec-2-enoic acid;hydrochloride
CID 175477245
icosa-2,12-dienoic acid
CID 174301675
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713

Frequently Asked Questions

What is the IUPAC name of pentadeca-1,3-diene-1,1,2-triol?
The IUPAC name of pentadeca-1,3-diene-1,1,2-triol (CID 139766609) is pentadeca-1,3-diene-1,1,2-triol.
What is the SMILES notation for pentadeca-1,3-diene-1,1,2-triol?
The canonical SMILES for pentadeca-1,3-diene-1,1,2-triol is CCCCCCCCCCCC=CC(O)=C(O)O.
What is the InChIKey of pentadeca-1,3-diene-1,1,2-triol?
The InChIKey is JMHHNYBKPRFIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18/h12-13,16-18H,2-11H2,1H3.
What are the key properties of pentadeca-1,3-diene-1,1,2-triol?
pentadeca-1,3-diene-1,1,2-triol has a molecular weight of 256.39 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadeca-1,3-diene-1,1,2-triol is sourced from PubChem (CID 139766609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).