(2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate

C21H40O4 — CID 12178130

IUPAC[(2S)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O
InChIInChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m0/s1
InChIKeyRZRNAYUHWVFMIP-QJRAZLAKSA-N
MW356.50 g/mol
LogP6.50
Rot. Bonds19

About (2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate

(2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate (PubChem CID 12178130) has the molecular formula C21H40O4 and a molecular weight of 356.50 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate
PubChem CID12178130
Molecular FormulaC21H40O4
Molecular Weight356.50 g/mol
Exact Mass356.29
IUPAC Name[(2S)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O
InChIInChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m0/s1
InChIKeyRZRNAYUHWVFMIP-QJRAZLAKSA-N
XLogP6.50
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity315

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.50
LogP ≤ 56.50
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 (2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate?
The IUPAC name of (2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate (CID 12178130) is [(2S)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for (2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate?
The canonical SMILES for (2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O.
What is the InChIKey of (2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate?
The InChIKey is RZRNAYUHWVFMIP-QJRAZLAKSA-N. The full InChI is InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m0/s1.
What are the key properties of (2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate?
(2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate has a molecular weight of 356.50 g/mol, XLogP of 6.50, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate is sourced from PubChem (CID 12178130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).