4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid

• ChemBase ID: 180840
• Molecular Formular: C15H24O9
• Molecular Mass: 348.34566
• Monoisotopic Mass: 348.14203235
• SMILES: O1C(OC(OC1CCCC(=O)O)CCCC(=O)O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC1OC(CCCC(=O)O)OC(O1)CCCC(=O)O
• InChI: InChI=1S/C15H24O9/c16-10(17)4-1-7-13-22-14(8-2-5-11(18)19)24-15(23-13)9-3-6-12(20)21/h13-15H,1-9H2,(H,16,17)(H,18,19)(H,20,21)
• InChIKey: JSIBAPWGMKZTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid
• IUPAC Traditional name: 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid

Database IDs

• PubChem SID: 164236750
• PubChem CID: 763072

CALCULATED PROPERTIES

• Acid pKa: 3.7456117
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -2.3963034
• LogD (pH = 7.4): -7.5583
• Log P: 1.495281
• Molar Refractivity: 78.0945 cm^3
• Polarizability: 31.572384 Å^3
• Polar Surface Area: 139.59 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds