2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid

C60H110O6 — CID 57303678

IUPAC2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(C(=O)O)C(CCCCCCCCC=CCCCCCCCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(57(63)64,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58(65)66,55-56(61)62)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-55H2,1-3H3,(H,61,62)(H,63,64)(H,65,66)
InChIKeyOIFOVJDDVIYORY-UHFFFAOYSA-N
MW927.53 g/mol
LogP19.89
Rot. Bonds53

About 2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid

2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid (PubChem CID 57303678) has the molecular formula C60H110O6 and a molecular weight of 927.53 g/mol. Its IUPAC name is 2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid
PubChem CID57303678
Molecular FormulaC60H110O6
Molecular Weight927.53 g/mol
Exact Mass926.83
IUPAC Name2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(C(=O)O)C(CCCCCCCCC=CCCCCCCCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(57(63)64,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58(65)66,55-56(61)62)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-55H2,1-3H3,(H,61,62)(H,63,64)(H,65,66)
InChIKeyOIFOVJDDVIYORY-UHFFFAOYSA-N
XLogP19.89
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.53
LogP ≤ 519.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
dec-3-ene-1,2,2-tricarboxylic acid
CID 166453882
(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
acetic acid;(E)-tetradec-7-ene
CID 174697247
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid
CID 129115111
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
calcium;octadec-9-enoic acid;oxygen(2-)
CID 160947643
calcium;(Z)-hexadec-9-enoic acid;hydride
CID 174048732
calcium;hexadec-9-enoic acid;hydride
CID 173150925

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid (CID 57303678) is 2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid is CCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(C(=O)O)C(CCCCCCCCC=CCCCCCCCC)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid?
The InChIKey is OIFOVJDDVIYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(57(63)64,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58(65)66,55-56(61)62)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-55H2,1-3H3,(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid?
2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid has a molecular weight of 927.53 g/mol, XLogP of 19.89, 53 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 57303678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).