1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid

C9H12O3 — CID 71369913

IUPAC1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCOCC1(C(=O)O)C=CCC=C1
InChIInChI=1S/C9H12O3/c1-12-7-9(8(10)11)5-3-2-4-6-9/h3-6H,2,7H2,1H3,(H,10,11)
InChIKeyCLJGBHOTQFISLS-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.22
Rot. Bonds3

About 1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid

1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 71369913) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID71369913
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCOCC1(C(=O)O)C=CCC=C1
InChIInChI=1S/C9H12O3/c1-12-7-9(8(10)11)5-3-2-4-6-9/h3-6H,2,7H2,1H3,(H,10,11)
InChIKeyCLJGBHOTQFISLS-UHFFFAOYSA-N
XLogP1.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid (CID 71369913) is 1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid is COCC1(C(=O)O)C=CCC=C1.
What is the InChIKey of 1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is CLJGBHOTQFISLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-7-9(8(10)11)5-3-2-4-6-9/h3-6H,2,7H2,1H3,(H,10,11).
What are the key properties of 1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid?
1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 71369913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).