5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C10H12O5 — CID 151122627

IUPAC5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1=CC(C)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C10H12O5/c1-10(9(13)14)4-6(8(11)12)3-7(5-10)15-2/h3,5H,4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyMSMWTEQMZYQGFE-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.02
Rot. Bonds3

About 5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151122627) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151122627
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1=CC(C)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C10H12O5/c1-10(9(13)14)4-6(8(11)12)3-7(5-10)15-2/h3,5H,4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyMSMWTEQMZYQGFE-UHFFFAOYSA-N
XLogP1.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151122627) is 5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is COC1=CC(C)(C(=O)O)CC(C(=O)O)=C1.
What is the InChIKey of 5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is MSMWTEQMZYQGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-10(9(13)14)4-6(8(11)12)3-7(5-10)15-2/h3,5H,4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151122627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).