6-methoxycyclohexa-2,4-diene-1-carboxylic acid

C8H10O3 — CID 147962697

IUPAC6-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1C=CC=CC1C(=O)O
InChIInChI=1S/C8H10O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-7H,1H3,(H,9,10)
InChIKeyIPUITGYSFUQNMX-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.83
Rot. Bonds2

About 6-methoxycyclohexa-2,4-diene-1-carboxylic acid

6-methoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 147962697) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 6-methoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID147962697
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name6-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1C=CC=CC1C(=O)O
InChIInChI=1S/C8H10O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-7H,1H3,(H,9,10)
InChIKeyIPUITGYSFUQNMX-UHFFFAOYSA-N
XLogP0.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-methoxycyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-methoxycyclohexa-2,4-diene-1-carboxylic acid (CID 147962697) is 6-methoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-methoxycyclohexa-2,4-diene-1-carboxylic acid is COC1C=CC=CC1C(=O)O.
What is the InChIKey of 6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is IPUITGYSFUQNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-7H,1H3,(H,9,10).
What are the key properties of 6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
6-methoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 154.16 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 147962697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).