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

C9H12O3 — CID 143652274

IUPAC2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1=C(C(=O)O)C=C(C)CC1
InChIInChI=1S/C9H12O3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyGOZGODSRBAOJSJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.71
Rot. Bonds2

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

2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 143652274) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID143652274
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1=C(C(=O)O)C=C(C)CC1
InChIInChI=1S/C9H12O3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyGOZGODSRBAOJSJ-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 143652274) is 2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid is COC1=C(C(=O)O)C=C(C)CC1.
What is the InChIKey of 2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is GOZGODSRBAOJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid?
2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 143652274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).