(1S,3R,5R)-1-methylheptane-1,3,5,7-tetracarboxylic acid

• ChemBase ID: 5986
• Molecular Formular: C12H18O8
• Molecular Mass: 290.26652
• Monoisotopic Mass: 290.10016754
• SMILES: OC(=O)CC[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C)C(=O)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C
• InChI: InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1
• InChIKey: UEYGDIASMOPQFG-XLPZGREQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,5R)-1-methylheptane-1,3,5,7-tetracarboxylic acid
• IUPAC Traditional name: (1S,3R,5R)-1-methylheptane-1,3,5,7-tetracarboxylic acid
• Synonyms: OCTANE-1,3,5,7-TETRACARBOXYLIC ACID

Database IDs

• PubChem SID: 99444839; 160969411
• PubChem CID: 24832027

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3331108
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.9599986
• LogD (pH = 7.4): -11.512682
• Log P: 0.81283563
• Molar Refractivity: 63.5963 cm^3
• Polarizability: 25.25175 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.1
• LOG S: -2.0
• Solubility (Water): 2.89e+00 g/l

DETAILS

DrugBank - DB08368

Drug information: experimental