[(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate

C15H28O6 — CID 155550221

IUPAC[(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate
SMILESCCC[C@H](O)C/C=C/[C@@H](O)CCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C15H28O6/c1-2-5-12(17)6-3-7-13(18)8-4-9-15(20)21-11-14(19)10-16/h3,7,12-14,16-19H,2,4-6,8-11H2,1H3/b7-3+/t12-,13+,14-/m0/s1
InChIKeyCUOKNSVYRXIMDF-DQHJZZHNSA-N
MW304.38 g/mol
LogP0.52
Rot. Bonds12

About [(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate

[(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate (PubChem CID 155550221) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate
PubChem CID155550221
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name[(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate
SMILESCCC[C@H](O)C/C=C/[C@@H](O)CCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C15H28O6/c1-2-5-12(17)6-3-7-13(18)8-4-9-15(20)21-11-14(19)10-16/h3,7,12-14,16-19H,2,4-6,8-11H2,1H3/b7-3+/t12-,13+,14-/m0/s1
InChIKeyCUOKNSVYRXIMDF-DQHJZZHNSA-N
XLogP0.52
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate (CID 155550221) is [(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate is CCC[C@H](O)C/C=C/[C@@H](O)CCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate?
The InChIKey is CUOKNSVYRXIMDF-DQHJZZHNSA-N. The full InChI is InChI=1S/C15H28O6/c1-2-5-12(17)6-3-7-13(18)8-4-9-15(20)21-11-14(19)10-16/h3,7,12-14,16-19H,2,4-6,8-11H2,1H3/b7-3+/t12-,13+,14-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate?
[(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate has a molecular weight of 304.38 g/mol, XLogP of 0.52, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate is sourced from PubChem (CID 155550221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).