1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

C21H38O4 — CID 5365676

IUPAC1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyIEPGNWMPIFDNSD-HZJYTTRNSA-N
MW354.53 g/mol
LogP4.70
Rot. Bonds17

About 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 5365676) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID5365676
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyIEPGNWMPIFDNSD-HZJYTTRNSA-N
XLogP4.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate (CID 5365676) is 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is IEPGNWMPIFDNSD-HZJYTTRNSA-N. The full InChI is InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-.
What are the key properties of 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 354.53 g/mol, XLogP of 4.70, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 5365676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).