2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid

C28H50O8 — CID 88541279

IUPAC2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(OC(=O)CCCCCCC)C(=O)O
InChIInChI=1S/C28H50O8/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-23(26(32)33)28(27(34)35,22-24(29)30)36-25(31)21-19-16-8-6-4-2/h23H,3-22H2,1-2H3,(H,29,30)(H,32,33)(H,34,35)
InChIKeyODGWVBJRLPYAMF-UHFFFAOYSA-N
MW514.70 g/mol
LogP6.98
Rot. Bonds25

About 2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid

2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid (PubChem CID 88541279) has the molecular formula C28H50O8 and a molecular weight of 514.70 g/mol. Its IUPAC name is 2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid
PubChem CID88541279
Molecular FormulaC28H50O8
Molecular Weight514.70 g/mol
Exact Mass514.35
IUPAC Name2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(OC(=O)CCCCCCC)C(=O)O
InChIInChI=1S/C28H50O8/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-23(26(32)33)28(27(34)35,22-24(29)30)36-25(31)21-19-16-8-6-4-2/h23H,3-22H2,1-2H3,(H,29,30)(H,32,33)(H,34,35)
InChIKeyODGWVBJRLPYAMF-UHFFFAOYSA-N
XLogP6.98
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-octanoyloxypentadecane-1,2,3-tricarboxylic acid
CID 88541383
2-octanoyloxytricosane-1,2,3-tricarboxylic acid
CID 88540982
2-hexanoyloxy-15-methylhexadecane-1,2,3-tricarboxylic acid
CID 88541271
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
3,3-dimethyl-2-nonylpentanedioic acid
CID 87252473
2-(1,1-dichloropropyl)octanoic acid
CID 87667649
2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387858
2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
CID 171342773
7-heptadecanoyloxytridecanoic acid
CID 138133649
7-pentadecanoyloxydodecanoic acid
CID 138199072

Frequently Asked Questions

What is the IUPAC name of 2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid (CID 88541279) is 2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(OC(=O)CCCCCCC)C(=O)O.
What is the InChIKey of 2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid?
The InChIKey is ODGWVBJRLPYAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O8/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-23(26(32)33)28(27(34)35,22-24(29)30)36-25(31)21-19-16-8-6-4-2/h23H,3-22H2,1-2H3,(H,29,30)(H,32,33)(H,34,35).
What are the key properties of 2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid?
2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid has a molecular weight of 514.70 g/mol, XLogP of 6.98, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88541279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).