5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid

C10H10O4 — CID 143586482

IUPAC5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)=CC(C(=O)O)=C1
InChIInChI=1S/C10H10O4/c1-6-2-3-7(9(11)12)5-8(4-6)10(13)14/h2,4-5H,3H2,1H3,(H,11,12)(H,13,14)
InChIKeyZGIYHUUGKGMKNZ-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.36
Rot. Bonds2

About 5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid

5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid (PubChem CID 143586482) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid
PubChem CID143586482
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)=CC(C(=O)O)=C1
InChIInChI=1S/C10H10O4/c1-6-2-3-7(9(11)12)5-8(4-6)10(13)14/h2,4-5H,3H2,1H3,(H,11,12)(H,13,14)
InChIKeyZGIYHUUGKGMKNZ-UHFFFAOYSA-N
XLogP1.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid?
The IUPAC name of 5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid (CID 143586482) is 5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid?
The canonical SMILES for 5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid is CC1=CCC(C(=O)O)=CC(C(=O)O)=C1.
What is the InChIKey of 5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid?
The InChIKey is ZGIYHUUGKGMKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-6-2-3-7(9(11)12)5-8(4-6)10(13)14/h2,4-5H,3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid?
5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid is sourced from PubChem (CID 143586482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).