2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol

C37H74O6 — CID 131713685

IUPAC2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCC(O)CO
InChIInChI=1S/C21H40O4.C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h9-10,20,22-23H,2-8,11-19H2,1H3;16-18H,2-15H2,1H3/b10-9-;
InChIKeyLLDIEPNSFDODHB-KVVVOXFISA-N
MW614.99 g/mol
LogP9.35
Rot. Bonds32

About 2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol

2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol (PubChem CID 131713685) has the molecular formula C37H74O6 and a molecular weight of 614.99 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol.

Molecular Properties

Compound Name2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
PubChem CID131713685
Molecular FormulaC37H74O6
Molecular Weight614.99 g/mol
Exact Mass614.55
IUPAC Name2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCC(O)CO
InChIInChI=1S/C21H40O4.C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h9-10,20,22-23H,2-8,11-19H2,1H3;16-18H,2-15H2,1H3/b10-9-;
InChIKeyLLDIEPNSFDODHB-KVVVOXFISA-N
XLogP9.35
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.99
LogP ≤ 59.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol with MolForge

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Related Compounds

[(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
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
[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
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 178186178
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol?
The IUPAC name of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol (CID 131713685) is 2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol.
What is the SMILES notation for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol?
The canonical SMILES for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol?
The InChIKey is LLDIEPNSFDODHB-KVVVOXFISA-N. The full InChI is InChI=1S/C21H40O4.C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h9-10,20,22-23H,2-8,11-19H2,1H3;16-18H,2-15H2,1H3/b10-9-;.
What are the key properties of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol?
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol has a molecular weight of 614.99 g/mol, XLogP of 9.35, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol is sourced from PubChem (CID 131713685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).