1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid

C9H12O2 — CID 14223613

IUPAC1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CCC=CC1(C)C(=O)O
InChIInChI=1S/C9H12O2/c1-7-5-3-4-6-9(7,2)8(10)11/h4-6H,3H2,1-2H3,(H,10,11)
InChIKeyJHGQXPPXSANZRT-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.98
Rot. Bonds1

About 1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid

1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 14223613) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid
PubChem CID14223613
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CCC=CC1(C)C(=O)O
InChIInChI=1S/C9H12O2/c1-7-5-3-4-6-9(7,2)8(10)11/h4-6H,3H2,1-2H3,(H,10,11)
InChIKeyJHGQXPPXSANZRT-UHFFFAOYSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid (CID 14223613) is 1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid is CC1=CCC=CC1(C)C(=O)O.
What is the InChIKey of 1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is JHGQXPPXSANZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7-5-3-4-6-9(7,2)8(10)11/h4-6H,3H2,1-2H3,(H,10,11).
What are the key properties of 1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 152.19 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylcyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 14223613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).