2,3-dihydroxypropyl (Z)-octadec-9-enoate

C21H40O4 — CID 5283468

IUPAC2,3-dihydroxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(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/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
InChIKeyRZRNAYUHWVFMIP-KTKRTIGZSA-N
MW356.55 g/mol
LogP4.92
Rot. Bonds18

About 2,3-dihydroxypropyl (Z)-octadec-9-enoate

2,3-dihydroxypropyl (Z)-octadec-9-enoate (PubChem CID 5283468) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (Z)-octadec-9-enoate
PubChem CID5283468
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name2,3-dihydroxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(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/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
InChIKeyRZRNAYUHWVFMIP-KTKRTIGZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (Z)-octadec-9-enoate?
The IUPAC name of 2,3-dihydroxypropyl (Z)-octadec-9-enoate (CID 5283468) is 2,3-dihydroxypropyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl (Z)-octadec-9-enoate?
The canonical SMILES for 2,3-dihydroxypropyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (Z)-octadec-9-enoate?
The InChIKey is RZRNAYUHWVFMIP-KTKRTIGZSA-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-.
What are the key properties of 2,3-dihydroxypropyl (Z)-octadec-9-enoate?
2,3-dihydroxypropyl (Z)-octadec-9-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 2,3-dihydroxypropyl (Z)-octadec-9-enoate is sourced from PubChem (CID 5283468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).