[(2R)-2,3-dihydroxypropyl] octadec-9-enoate

C21H40O4 — CID 54294271

IUPAC[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=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/h9-10,20,22-23H,2-8,11-19H2,1H3/t20-/m1/s1
InChIKeyRZRNAYUHWVFMIP-HXUWFJFHSA-N
MW356.55 g/mol
LogP4.92
Rot. Bonds18

About [(2R)-2,3-dihydroxypropyl] octadec-9-enoate

[(2R)-2,3-dihydroxypropyl] octadec-9-enoate (PubChem CID 54294271) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
PubChem CID54294271
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=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/h9-10,20,22-23H,2-8,11-19H2,1H3/t20-/m1/s1
InChIKeyRZRNAYUHWVFMIP-HXUWFJFHSA-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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Related Compounds

[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
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
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
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 [(2R)-2,3-dihydroxypropyl] octadec-9-enoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] octadec-9-enoate (CID 54294271) is [(2R)-2,3-dihydroxypropyl] octadec-9-enoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] octadec-9-enoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] octadec-9-enoate?
The InChIKey is RZRNAYUHWVFMIP-HXUWFJFHSA-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/t20-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] octadec-9-enoate?
[(2R)-2,3-dihydroxypropyl] 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 [(2R)-2,3-dihydroxypropyl] octadec-9-enoate is sourced from PubChem (CID 54294271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).