1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid

C14H16O8 — CID 12654093

IUPAC1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid
SMILESCOc1cc(CC(CC(=O)O)(C(=O)O)C(=O)O)cc(OC)c1
InChIInChI=1S/C14H16O8/c1-21-9-3-8(4-10(5-9)22-2)6-14(12(17)18,13(19)20)7-11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyLMXVPFHJFZFZEJ-UHFFFAOYSA-N
MW312.27 g/mol
LogP0.88
Rot. Bonds8

About 1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid

1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid (PubChem CID 12654093) has the molecular formula C14H16O8 and a molecular weight of 312.27 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid
PubChem CID12654093
Molecular FormulaC14H16O8
Molecular Weight312.27 g/mol
Exact Mass312.08
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid
SMILESCOc1cc(CC(CC(=O)O)(C(=O)O)C(=O)O)cc(OC)c1
InChIInChI=1S/C14H16O8/c1-21-9-3-8(4-10(5-9)22-2)6-14(12(17)18,13(19)20)7-11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyLMXVPFHJFZFZEJ-UHFFFAOYSA-N
XLogP0.88
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid (CID 12654093) is 1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid is COc1cc(CC(CC(=O)O)(C(=O)O)C(=O)O)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid?
The InChIKey is LMXVPFHJFZFZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O8/c1-21-9-3-8(4-10(5-9)22-2)6-14(12(17)18,13(19)20)7-11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid?
1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid has a molecular weight of 312.27 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]ethane-1,1,2-tricarboxylic acid is sourced from PubChem (CID 12654093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).