2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate

C39H74O4 — CID 90771679

IUPAC2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCC=CCCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37(39(42)43-36-38(41)35-40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,37-38,40-41H,3-16,20,22-36H2,1-2H3
InChIKeySGOPCVOVWFGYFV-UHFFFAOYSA-N
MW607.02 g/mol
LogP11.57
Rot. Bonds34

About 2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate

2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate (PubChem CID 90771679) has the molecular formula C39H74O4 and a molecular weight of 607.02 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
PubChem CID90771679
Molecular FormulaC39H74O4
Molecular Weight607.02 g/mol
Exact Mass606.56
IUPAC Name2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCC=CCCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37(39(42)43-36-38(41)35-40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,37-38,40-41H,3-16,20,22-36H2,1-2H3
InChIKeySGOPCVOVWFGYFV-UHFFFAOYSA-N
XLogP11.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 511.57
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

2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate
CID 89401156
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate
CID 87556973
11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate
CID 91757308
[(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-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate
CID 175891795
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate?
The IUPAC name of 2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate (CID 90771679) is 2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate is CCCCCCCCC=CCCCCCCCCC(CCCCCCC=CCCCCCCCC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate?
The InChIKey is SGOPCVOVWFGYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37(39(42)43-36-38(41)35-40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,37-38,40-41H,3-16,20,22-36H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate?
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate has a molecular weight of 607.02 g/mol, XLogP of 11.57, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate is sourced from PubChem (CID 90771679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).