3-methoxycyclohexa-1,4-diene-1-carboxylic acid

C8H10O3 — CID 170720951

IUPAC3-methoxycyclohexa-1,4-diene-1-carboxylic acid
SMILESCOC1C=CCC(C(=O)O)=C1
InChIInChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2,4-5,7H,3H2,1H3,(H,9,10)
InChIKeyANCSVKVGBJARFA-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.97
Rot. Bonds2

About 3-methoxycyclohexa-1,4-diene-1-carboxylic acid

3-methoxycyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 170720951) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-methoxycyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxycyclohexa-1,4-diene-1-carboxylic acid
PubChem CID170720951
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-methoxycyclohexa-1,4-diene-1-carboxylic acid
SMILESCOC1C=CCC(C(=O)O)=C1
InChIInChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2,4-5,7H,3H2,1H3,(H,9,10)
InChIKeyANCSVKVGBJARFA-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
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 3-methoxycyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 3-methoxycyclohexa-1,4-diene-1-carboxylic acid (CID 170720951) is 3-methoxycyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-methoxycyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 3-methoxycyclohexa-1,4-diene-1-carboxylic acid is COC1C=CCC(C(=O)O)=C1.
What is the InChIKey of 3-methoxycyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is ANCSVKVGBJARFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2,4-5,7H,3H2,1H3,(H,9,10).
What are the key properties of 3-methoxycyclohexa-1,4-diene-1-carboxylic acid?
3-methoxycyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 154.16 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 170720951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).