2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid

C37H70O7 — CID 88541344

IUPAC2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC(C)C)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C37H70O7/c1-4-5-6-7-8-9-10-11-12-14-17-20-23-26-29-36(34(40)41,37(44,35(42)43)31-33(38)39)30-27-24-21-18-15-13-16-19-22-25-28-32(2)3/h32,44H,4-31H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)
InChIKeyYIVBAOLCYSAKQR-UHFFFAOYSA-N
MW626.96 g/mol
LogP10.56
Rot. Bonds33

About 2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid

2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid (PubChem CID 88541344) has the molecular formula C37H70O7 and a molecular weight of 626.96 g/mol. Its IUPAC name is 2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
PubChem CID88541344
Molecular FormulaC37H70O7
Molecular Weight626.96 g/mol
Exact Mass626.51
IUPAC Name2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC(C)C)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C37H70O7/c1-4-5-6-7-8-9-10-11-12-14-17-20-23-26-29-36(34(40)41,37(44,35(42)43)31-33(38)39)30-27-24-21-18-15-13-16-19-22-25-28-32(2)3/h32,44H,4-31H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)
InChIKeyYIVBAOLCYSAKQR-UHFFFAOYSA-N
XLogP10.56
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.96
LogP ≤ 510.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87241383
3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 87187841
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid
CID 91372377
2,2-diethyl-8-methylnonanoic acid
CID 162011616
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
CID 151889594

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid (CID 88541344) is 2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCC(C)C)(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid?
The InChIKey is YIVBAOLCYSAKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O7/c1-4-5-6-7-8-9-10-11-12-14-17-20-23-26-29-36(34(40)41,37(44,35(42)43)31-33(38)39)30-27-24-21-18-15-13-16-19-22-25-28-32(2)3/h32,44H,4-31H2,1-3H3,(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid?
2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid has a molecular weight of 626.96 g/mol, XLogP of 10.56, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88541344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).