1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid

C13H18O11 — CID 87386088

IUPAC1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid
SMILESCCC(C)(C(=O)O)C(OC(=O)OC)(C(=O)O)C(C(=O)O)C(=O)OC
InChIInChI=1S/C13H18O11/c1-5-12(2,9(17)18)13(10(19)20,24-11(21)23-4)6(7(14)15)8(16)22-3/h6H,5H2,1-4H3,(H,14,15)(H,17,18)(H,19,20)
InChIKeyWZXTWGFKBUYEEW-UHFFFAOYSA-N
MW350.28 g/mol
LogP-0.03
Rot. Bonds8

About 1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid

1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid (PubChem CID 87386088) has the molecular formula C13H18O11 and a molecular weight of 350.28 g/mol. Its IUPAC name is 1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid
PubChem CID87386088
Molecular FormulaC13H18O11
Molecular Weight350.28 g/mol
Exact Mass350.08
IUPAC Name1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid
SMILESCCC(C)(C(=O)O)C(OC(=O)OC)(C(=O)O)C(C(=O)O)C(=O)OC
InChIInChI=1S/C13H18O11/c1-5-12(2,9(17)18)13(10(19)20,24-11(21)23-4)6(7(14)15)8(16)22-3/h6H,5H2,1-4H3,(H,14,15)(H,17,18)(H,19,20)
InChIKeyWZXTWGFKBUYEEW-UHFFFAOYSA-N
XLogP-0.03
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid (CID 87386088) is 1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid is CCC(C)(C(=O)O)C(OC(=O)OC)(C(=O)O)C(C(=O)O)C(=O)OC.
What is the InChIKey of 1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid?
The InChIKey is WZXTWGFKBUYEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O11/c1-5-12(2,9(17)18)13(10(19)20,24-11(21)23-4)6(7(14)15)8(16)22-3/h6H,5H2,1-4H3,(H,14,15)(H,17,18)(H,19,20).
What are the key properties of 1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid?
1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid has a molecular weight of 350.28 g/mol, XLogP of -0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-2-methoxycarbonyloxy-3-methylpentane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87386088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).