1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate

C25H48O4 — CID 6438186

IUPAC1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C25H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h9-10,24,26-27H,2-8,11-23H2,1H3/b10-9-
InChIKeyTZDOBCZHGBGJLS-KTKRTIGZSA-N
MW412.66 g/mol
LogP6.48
Rot. Bonds22

About 1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate

1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate (PubChem CID 6438186) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate
PubChem CID6438186
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)CO
InChIInChI=1S/C25H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h9-10,24,26-27H,2-8,11-23H2,1H3/b10-9-
InChIKeyTZDOBCZHGBGJLS-KTKRTIGZSA-N
XLogP6.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.48
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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Related Compounds

Ricinoleic Acid
CID 643684
Oleoyl lysophosphatidic acid
CID 5497152
Triolein
CID 5497163
Sorbitan mono-(9Z)-9-octadecenoate
CID 9920342
Monolinolein
CID 6436630
Glyceryl Monooleate
CID 5283468
Trilinolein
CID 5322095
Methyl Ricinoleate
CID 5354133
Vernolic acid
CID 5356421
2-Arachidonylglycerol
CID 5282280
2-Oleoylglycerol
CID 5319879
Glyceryl Trierucate
CID 5463075

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate (CID 6438186) is 1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate?
The InChIKey is TZDOBCZHGBGJLS-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h9-10,24,26-27H,2-8,11-23H2,1H3/b10-9-.
What are the key properties of 1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate?
1,3-dihydroxypropan-2-yl (Z)-docos-13-enoate has a molecular weight of 412.66 g/mol, XLogP of 6.48, 22 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 (Z)-docos-13-enoate is sourced from PubChem (CID 6438186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).