1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C10H12O5 — CID 66811395

IUPAC1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1(C(=O)O)C=CC=C(C(=O)O)C1C
InChIInChI=1S/C10H12O5/c1-6-7(8(11)12)4-3-5-10(6,15-2)9(13)14/h3-6H,1-2H3,(H,11,12)(H,13,14)
InChIKeyYLVQVWYMBUTZLX-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.67
Rot. Bonds3

About 1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 66811395) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID66811395
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1(C(=O)O)C=CC=C(C(=O)O)C1C
InChIInChI=1S/C10H12O5/c1-6-7(8(11)12)4-3-5-10(6,15-2)9(13)14/h3-6H,1-2H3,(H,11,12)(H,13,14)
InChIKeyYLVQVWYMBUTZLX-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 66811395) is 1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is COC1(C(=O)O)C=CC=C(C(=O)O)C1C.
What is the InChIKey of 1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is YLVQVWYMBUTZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-6-7(8(11)12)4-3-5-10(6,15-2)9(13)14/h3-6H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 66811395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).