5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid

C17H14O8 — CID 22406354

IUPAC5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)OCC2C=CC=CC2)cc1C(=O)O
InChIInChI=1S/C17H14O8/c18-14(19)10-6-12(16(22)23)13(7-11(10)15(20)21)17(24)25-8-9-4-2-1-3-5-9/h1-4,6-7,9H,5,8H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyYSIRMPMYCNGQLI-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.07
Rot. Bonds6

About 5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid

5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid (PubChem CID 22406354) has the molecular formula C17H14O8 and a molecular weight of 346.29 g/mol. Its IUPAC name is 5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
PubChem CID22406354
Molecular FormulaC17H14O8
Molecular Weight346.29 g/mol
Exact Mass346.07
IUPAC Name5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)OCC2C=CC=CC2)cc1C(=O)O
InChIInChI=1S/C17H14O8/c18-14(19)10-6-12(16(22)23)13(7-11(10)15(20)21)17(24)25-8-9-4-2-1-3-5-9/h1-4,6-7,9H,5,8H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyYSIRMPMYCNGQLI-UHFFFAOYSA-N
XLogP2.07
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid (CID 22406354) is 5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)OCC2C=CC=CC2)cc1C(=O)O.
What is the InChIKey of 5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
The InChIKey is YSIRMPMYCNGQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O8/c18-14(19)10-6-12(16(22)23)13(7-11(10)15(20)21)17(24)25-8-9-4-2-1-3-5-9/h1-4,6-7,9H,5,8H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid has a molecular weight of 346.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexa-2,4-dien-1-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 22406354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).