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

C10H12O5 — CID 158246523

IUPAC2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C10H12O5/c1-10(9(13)14)5-3-4-6(8(11)12)7(10)15-2/h3-5,7H,1-2H3,(H,11,12)(H,13,14)
InChIKeyHLURRMNIZXRZGY-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.67
Rot. Bonds3

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

2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 158246523) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID158246523
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C10H12O5/c1-10(9(13)14)5-3-4-6(8(11)12)7(10)15-2/h3-5,7H,1-2H3,(H,11,12)(H,13,14)
InChIKeyHLURRMNIZXRZGY-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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Related Compounds

1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174724307
2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159389661
2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150331612
ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174359930
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174332346
1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate
CID 174453413
2-[[(4-fluorobenzoyl)amino]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174755085
2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane
CID 174694788
5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid
CID 141270377
2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161217397
1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
CID 174724306

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 158246523) is 2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is COC1C(C(=O)O)=CC=CC1(C)C(=O)O.
What is the InChIKey of 2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is HLURRMNIZXRZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-10(9(13)14)5-3-4-6(8(11)12)7(10)15-2/h3-5,7H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-methoxy-1-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 2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 158246523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).