[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate

C21H40O4 — CID 53480977

IUPAC[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](O)CO
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/h7-8,20,22-23H,2-6,9-19H2,1H3/b8-7-/t20-/m0/s1
InChIKeyKJHYUSLWTPMFTN-AQWUKCDYSA-N
MW356.55 g/mol
LogP4.92
Rot. Bonds18

About [(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate

[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate (PubChem CID 53480977) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
PubChem CID53480977
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](O)CO
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/h7-8,20,22-23H,2-6,9-19H2,1H3/b8-7-/t20-/m0/s1
InChIKeyKJHYUSLWTPMFTN-AQWUKCDYSA-N
XLogP4.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.92
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'}

Analyze [(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475
2,3-dihydroxypropyl (E)-docos-13-enoate;(E)-docos-13-enoate
CID 171377182

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate (CID 53480977) is [(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate?
The InChIKey is KJHYUSLWTPMFTN-AQWUKCDYSA-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/h7-8,20,22-23H,2-6,9-19H2,1H3/b8-7-/t20-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate?
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate has a molecular weight of 356.55 g/mol, XLogP of 4.92, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate is sourced from PubChem (CID 53480977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).