4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate

C23H42O6 — CID 154102065

IUPAC4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OC(=O)CCC(O)CO
InChIInChI=1S/C23H42O6/c1-2-3-4-11-14-20(25)15-12-9-7-5-6-8-10-13-16-22(27)29-23(28)18-17-21(26)19-24/h9,12,20-21,24-26H,2-8,10-11,13-19H2,1H3/t20-,21?/m1/s1
InChIKeyOEFJIRKZHMYYRT-VQCQRNETSA-N
MW414.58 g/mol
LogP4.20
Rot. Bonds19

About 4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate

4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate (PubChem CID 154102065) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate
PubChem CID154102065
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OC(=O)CCC(O)CO
InChIInChI=1S/C23H42O6/c1-2-3-4-11-14-20(25)15-12-9-7-5-6-8-10-13-16-22(27)29-23(28)18-17-21(26)19-24/h9,12,20-21,24-26H,2-8,10-11,13-19H2,1H3/t20-,21?/m1/s1
InChIKeyOEFJIRKZHMYYRT-VQCQRNETSA-N
XLogP4.20
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
calcium;azane;hydride;[(Z)-octadec-9-enoyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 173004932
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373
[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 168953151
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 178186178
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 86278175
2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene
CID 155355400

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate (CID 154102065) is 4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OC(=O)CCC(O)CO.
What is the InChIKey of 4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is OEFJIRKZHMYYRT-VQCQRNETSA-N. The full InChI is InChI=1S/C23H42O6/c1-2-3-4-11-14-20(25)15-12-9-7-5-6-8-10-13-16-22(27)29-23(28)18-17-21(26)19-24/h9,12,20-21,24-26H,2-8,10-11,13-19H2,1H3/t20-,21?/m1/s1.
What are the key properties of 4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate?
4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 414.58 g/mol, XLogP of 4.20, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxypentanoyl (12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 154102065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).