[(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate

C21H38O4 — CID 162866371

IUPAC[(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
SMILESO=C(CCCCCCCCCCCC[C@H]1C=CCC1)OC[C@@H](O)CO
InChIInChI=1S/C21H38O4/c22-17-20(23)18-25-21(24)16-10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-15-19/h11,14,19-20,22-23H,1-10,12-13,15-18H2/t19-,20-/m0/s1
InChIKeyZWEBYMYJDLNXNN-PMACEKPBSA-N
MW354.53 g/mol
LogP4.53
Rot. Bonds16

About [(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate

[(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate (PubChem CID 162866371) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
PubChem CID162866371
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name[(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
SMILESO=C(CCCCCCCCCCCC[C@H]1C=CCC1)OC[C@@H](O)CO
InChIInChI=1S/C21H38O4/c22-17-20(23)18-25-21(24)16-10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-15-19/h11,14,19-20,22-23H,1-10,12-13,15-18H2/t19-,20-/m0/s1
InChIKeyZWEBYMYJDLNXNN-PMACEKPBSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.53
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

Glyceryl Monooleate
CID 5283468
Monolinolein
CID 6436630
2-Oleoylglycerol
CID 5319879
Glyceryl Ricinoleate
CID 6433266
1-Linolenoylglycerol
CID 5367328
2-Linoleoylglycerol
CID 5365676
1-Monolinolein
CID 5283469
Diolein
CID 6505653
(1S)-1-(Hydroxymethyl)-2-((1-oxooctadecyl)oxy)ethyl (9Z,12Z)-9,12-octadecadienoate
CID 6441562
1,2-Dioleoyl-Sn-Glycerol
CID 9543716
2-Monolinolenin
CID 11674746
(2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate
CID 12178130

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate (CID 162866371) is [(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate is O=C(CCCCCCCCCCCC[C@H]1C=CCC1)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate?
The InChIKey is ZWEBYMYJDLNXNN-PMACEKPBSA-N. The full InChI is InChI=1S/C21H38O4/c22-17-20(23)18-25-21(24)16-10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-15-19/h11,14,19-20,22-23H,1-10,12-13,15-18H2/t19-,20-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate?
[(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate has a molecular weight of 354.53 g/mol, XLogP of 4.53, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate is sourced from PubChem (CID 162866371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).