6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid

C9H12O3 — CID 68795389

IUPAC6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1C=CC=CC1(C)C(=O)O
InChIInChI=1S/C9H12O3/c1-9(8(10)11)6-4-3-5-7(9)12-2/h3-7H,1-2H3,(H,10,11)
InChIKeyWJXNQUCULRTSRA-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.22
Rot. Bonds2

About 6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid

6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 68795389) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID68795389
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1C=CC=CC1(C)C(=O)O
InChIInChI=1S/C9H12O3/c1-9(8(10)11)6-4-3-5-7(9)12-2/h3-7H,1-2H3,(H,10,11)
InChIKeyWJXNQUCULRTSRA-UHFFFAOYSA-N
XLogP1.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 68795389) is 6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid is COC1C=CC=CC1(C)C(=O)O.
What is the InChIKey of 6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WJXNQUCULRTSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(8(10)11)6-4-3-5-7(9)12-2/h3-7H,1-2H3,(H,10,11).
What are the key properties of 6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 68795389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).