[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate

C21H38O4 — CID 162909302

IUPAC[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](O)CO
InChIInChI=1S/C21H38O4/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/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/t20-/m1/s1
InChIKeyWECGLUPZRHILCT-HXUWFJFHSA-N
MW354.53 g/mol
LogP4.70
Rot. Bonds17

About [(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate

[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate (PubChem CID 162909302) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
PubChem CID162909302
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](O)CO
InChIInChI=1S/C21H38O4/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/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/t20-/m1/s1
InChIKeyWECGLUPZRHILCT-HXUWFJFHSA-N
XLogP4.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.70
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

[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate
CID 95049181
2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
CID 138225175
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 175768862
2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87873638
2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate
CID 138276528
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2S)-2,3-dihydroxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134734696
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate (CID 162909302) is [(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate?
The InChIKey is WECGLUPZRHILCT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H38O4/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/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/t20-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate?
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate has a molecular weight of 354.53 g/mol, XLogP of 4.70, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate is sourced from PubChem (CID 162909302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).