5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid

C9H12O3 — CID 90897395

IUPAC5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC(C)=CC(C(=O)O)C1
InChIInChI=1S/C9H12O3/c1-6-3-7(9(10)11)5-8(4-6)12-2/h3-4,7H,5H2,1-2H3,(H,10,11)
InChIKeyLHHWBOAQGHHTEF-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.57
Rot. Bonds2

About 5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid

5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 90897395) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID90897395
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC(C)=CC(C(=O)O)C1
InChIInChI=1S/C9H12O3/c1-6-3-7(9(10)11)5-8(4-6)12-2/h3-4,7H,5H2,1-2H3,(H,10,11)
InChIKeyLHHWBOAQGHHTEF-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 90897395) is 5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid is COC1=CC(C)=CC(C(=O)O)C1.
What is the InChIKey of 5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LHHWBOAQGHHTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-3-7(9(10)11)5-8(4-6)12-2/h3-4,7H,5H2,1-2H3,(H,10,11).
What are the key properties of 5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid?
5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 90897395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).