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

C21H38O4 — CID 46937340

IUPAC2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
SMILESO=C(CCCCCCCCCCCC[C@H]1C=CCC1)OCC(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-XJDOXCRVSA-N
MW354.53 g/mol
LogP4.53
Rot. Bonds16

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

2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate (PubChem CID 46937340) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
PubChem CID46937340
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
SMILESO=C(CCCCCCCCCCCC[C@H]1C=CCC1)OCC(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-XJDOXCRVSA-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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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate?
The IUPAC name of 2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate (CID 46937340) is 2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate is O=C(CCCCCCCCCCCC[C@H]1C=CCC1)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate?
The InChIKey is ZWEBYMYJDLNXNN-XJDOXCRVSA-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 2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate?
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 2,3-dihydroxypropyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate is sourced from PubChem (CID 46937340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).