1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid

C12H20O7 — CID 57297131

IUPAC1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid
SMILESCC(C)CC(C(=O)O)C(CCCO)(C(=O)O)C(=O)O
InChIInChI=1S/C12H20O7/c1-7(2)6-8(9(14)15)12(10(16)17,11(18)19)4-3-5-13/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJPVXEGBGXFYACF-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.66
Rot. Bonds9

About 1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid

1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid (PubChem CID 57297131) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid.

Molecular Properties

Compound Name1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid
PubChem CID57297131
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid
SMILESCC(C)CC(C(=O)O)C(CCCO)(C(=O)O)C(=O)O
InChIInChI=1S/C12H20O7/c1-7(2)6-8(9(14)15)12(10(16)17,11(18)19)4-3-5-13/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJPVXEGBGXFYACF-UHFFFAOYSA-N
XLogP0.66
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-7-methyloct-1-ene-3,3,4-tricarboxylic acid
CID 54458829
7-methyloct-1-ene-3,3,4-tricarboxylic acid
CID 57248736
6-hydroxy-2-methyl-2-propan-2-ylhexanoic acid
CID 83148671
bis(2-methylpropanoic acid);propane-1,3-diol
CID 174945729
2-(5-hydroxypentylamino)-4-methylpentanoic acid
CID 62228109
2-methoxy-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610895
8-hydroxy-2-methyl-2-propan-2-yloctanoic acid
CID 107704755
4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid
CID 157318706
2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid
CID 11530508
2-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-4-methylpentanoic acid
CID 21472782
2-(4-hydroxybutyl)-2-methylpropanedioic acid
CID 11788743
azane;5-hydroxy-2,2-dimethylpentanoic acid
CID 172678902

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid?
The IUPAC name of 1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid (CID 57297131) is 1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid.
What is the SMILES notation for 1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid?
The canonical SMILES for 1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid is CC(C)CC(C(=O)O)C(CCCO)(C(=O)O)C(=O)O.
What is the InChIKey of 1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid?
The InChIKey is JPVXEGBGXFYACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-7(2)6-8(9(14)15)12(10(16)17,11(18)19)4-3-5-13/h7-8,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid?
1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 0.66, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-methyloctane-3,3,4-tricarboxylic acid is sourced from PubChem (CID 57297131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).