10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid

C39H72O8 — CID 91415468

IUPAC10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid
SMILESCCCCCCC(CCCCCCCCCC(=O)O)(CC(C)C(CCCCCC)(CCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C39H72O8/c1-4-6-8-22-28-38(36(44)45,29-23-18-14-10-12-16-20-26-34(40)41)32-33(3)39(37(46)47,30-24-9-7-5-2)31-25-19-15-11-13-17-21-27-35(42)43/h33H,4-32H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)
InChIKeyZEQUZDYJVFYOOT-UHFFFAOYSA-N
MW669.00 g/mol
LogP11.29
Rot. Bonds35

About 10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid

10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid (PubChem CID 91415468) has the molecular formula C39H72O8 and a molecular weight of 669.00 g/mol. Its IUPAC name is 10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid.

Molecular Properties

Compound Name10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid
PubChem CID91415468
Molecular FormulaC39H72O8
Molecular Weight669.00 g/mol
Exact Mass668.52
IUPAC Name10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid
SMILESCCCCCCC(CCCCCCCCCC(=O)O)(CC(C)C(CCCCCC)(CCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C39H72O8/c1-4-6-8-22-28-38(36(44)45,29-23-18-14-10-12-16-20-26-34(40)41)32-33(3)39(37(46)47,30-24-9-7-5-2)31-25-19-15-11-13-17-21-27-35(42)43/h33H,4-32H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)
InChIKeyZEQUZDYJVFYOOT-UHFFFAOYSA-N
XLogP11.29
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.00
LogP ≤ 511.29
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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2,2-di(docosyl)nonanedioic acid
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3-methyl-2,2-dioctylhexanedioic acid
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2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
CID 90097816
2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
CID 23115187
2,2-diheptyl-4-propan-2-ylhexadecanedioic acid
CID 174745219
2,2-dioctyl-4-propan-2-ylhexadecanedioic acid
CID 174745082
2,2-dipentylhexanedioic acid
CID 87342784
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062

Frequently Asked Questions

What is the IUPAC name of 10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid?
The IUPAC name of 10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid (CID 91415468) is 10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid.
What is the SMILES notation for 10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid?
The canonical SMILES for 10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid is CCCCCCC(CCCCCCCCCC(=O)O)(CC(C)C(CCCCCC)(CCCCCCCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid?
The InChIKey is ZEQUZDYJVFYOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72O8/c1-4-6-8-22-28-38(36(44)45,29-23-18-14-10-12-16-20-26-34(40)41)32-33(3)39(37(46)47,30-24-9-7-5-2)31-25-19-15-11-13-17-21-27-35(42)43/h33H,4-32H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47).
What are the key properties of 10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid?
10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid has a molecular weight of 669.00 g/mol, XLogP of 11.29, 35 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid is sourced from PubChem (CID 91415468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).