5,5,7-trimethyloctane-1,2,8-tricarboxylic acid

C14H24O6 — CID 141257260

IUPAC5,5,7-trimethyloctane-1,2,8-tricarboxylic acid
SMILESCC(CC(=O)O)CC(C)(C)CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H24O6/c1-9(6-11(15)16)8-14(2,3)5-4-10(13(19)20)7-12(17)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyRAAPHZNBMJQWHQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.47
Rot. Bonds10

About 5,5,7-trimethyloctane-1,2,8-tricarboxylic acid

5,5,7-trimethyloctane-1,2,8-tricarboxylic acid (PubChem CID 141257260) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 5,5,7-trimethyloctane-1,2,8-tricarboxylic acid.

Molecular Properties

Compound Name5,5,7-trimethyloctane-1,2,8-tricarboxylic acid
PubChem CID141257260
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name5,5,7-trimethyloctane-1,2,8-tricarboxylic acid
SMILESCC(CC(=O)O)CC(C)(C)CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H24O6/c1-9(6-11(15)16)8-14(2,3)5-4-10(13(19)20)7-12(17)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyRAAPHZNBMJQWHQ-UHFFFAOYSA-N
XLogP2.47
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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manganese;3,5,5-trimethylhexanoic acid
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2-(7-methylpentadecyl)butanedioic acid
CID 141435269
(2S)-2-propylbutanedioic acid
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(2R)-2-(4-methyl-3-oxopentyl)butanedioic acid
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(2R)-2-dodecylbutanedioic acid
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CID 174480572

Frequently Asked Questions

What is the IUPAC name of 5,5,7-trimethyloctane-1,2,8-tricarboxylic acid?
The IUPAC name of 5,5,7-trimethyloctane-1,2,8-tricarboxylic acid (CID 141257260) is 5,5,7-trimethyloctane-1,2,8-tricarboxylic acid.
What is the SMILES notation for 5,5,7-trimethyloctane-1,2,8-tricarboxylic acid?
The canonical SMILES for 5,5,7-trimethyloctane-1,2,8-tricarboxylic acid is CC(CC(=O)O)CC(C)(C)CCC(CC(=O)O)C(=O)O.
What is the InChIKey of 5,5,7-trimethyloctane-1,2,8-tricarboxylic acid?
The InChIKey is RAAPHZNBMJQWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-9(6-11(15)16)8-14(2,3)5-4-10(13(19)20)7-12(17)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 5,5,7-trimethyloctane-1,2,8-tricarboxylic acid?
5,5,7-trimethyloctane-1,2,8-tricarboxylic acid has a molecular weight of 288.34 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7-trimethyloctane-1,2,8-tricarboxylic acid is sourced from PubChem (CID 141257260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).