3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid

C48H80O14 — CID 90936566

IUPAC3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(C)C(=O)OC(CC(=O)O)(C(=O)O)C(CCCCCCCCC=CCCCCCCCC(=O)O)C(=O)OCC(O)CO
InChIInChI=1S/C48H80O14/c1-3-4-5-6-7-8-9-10-12-17-20-23-26-29-32-35-44(55)61-39(2)45(56)62-48(47(58)59,36-43(53)54)41(46(57)60-38-40(50)37-49)33-30-27-24-21-18-15-13-11-14-16-19-22-25-28-31-34-42(51)52/h7-8,10-12,14,39-41,49-50H,3-6,9,13,15-38H2,1-2H3,(H,51,52)(H,53,54)(H,58,59)
InChIKeyLPVNYJCYHPCCAA-UHFFFAOYSA-N
MW881.15 g/mol
LogP9.58
Rot. Bonds42

About 3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid

3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid (PubChem CID 90936566) has the molecular formula C48H80O14 and a molecular weight of 881.15 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid
PubChem CID90936566
Molecular FormulaC48H80O14
Molecular Weight881.15 g/mol
Exact Mass880.55
IUPAC Name3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(C)C(=O)OC(CC(=O)O)(C(=O)O)C(CCCCCCCCC=CCCCCCCCC(=O)O)C(=O)OCC(O)CO
InChIInChI=1S/C48H80O14/c1-3-4-5-6-7-8-9-10-12-17-20-23-26-29-32-35-44(55)61-39(2)45(56)62-48(47(58)59,36-43(53)54)41(46(57)60-38-40(50)37-49)33-30-27-24-21-18-15-13-11-14-16-19-22-25-28-31-34-42(51)52/h7-8,10-12,14,39-41,49-50H,3-6,9,13,15-38H2,1-2H3,(H,51,52)(H,53,54)(H,58,59)
InChIKeyLPVNYJCYHPCCAA-UHFFFAOYSA-N
XLogP9.58
TPSA231.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.15
LogP ≤ 59.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid?
The IUPAC name of 3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid (CID 90936566) is 3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid.
What is the SMILES notation for 3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid?
The canonical SMILES for 3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid is CCCCCC=CCC=CCCCCCCCC(=O)OC(C)C(=O)OC(CC(=O)O)(C(=O)O)C(CCCCCCCCC=CCCCCCCCC(=O)O)C(=O)OCC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid?
The InChIKey is LPVNYJCYHPCCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80O14/c1-3-4-5-6-7-8-9-10-12-17-20-23-26-29-32-35-44(55)61-39(2)45(56)62-48(47(58)59,36-43(53)54)41(46(57)60-38-40(50)37-49)33-30-27-24-21-18-15-13-11-14-16-19-22-25-28-31-34-42(51)52/h7-8,10-12,14,39-41,49-50H,3-6,9,13,15-38H2,1-2H3,(H,51,52)(H,53,54)(H,58,59).
What are the key properties of 3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid?
3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid has a molecular weight of 881.15 g/mol, XLogP of 9.58, 42 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropoxycarbonyl)-2-(2-octadeca-9,12-dienoyloxypropanoyloxy)icos-12-ene-1,2,20-tricarboxylic acid is sourced from PubChem (CID 90936566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).