3-methylidenecyclohexa-1,5-diene-1-carboxylic acid

C8H7O2- — CID 135043091

IUPAC3-methylidenecyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C1C=C(C(=O)O)C=C[CH-]1
InChIInChI=1S/C8H7O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H2,(H,9,10)/q-1
InChIKeyIUHLRTYDVKXBRR-UHFFFAOYSA-N
MW135.14 g/mol
LogP1.33
Rot. Bonds1

About 3-methylidenecyclohexa-1,5-diene-1-carboxylic acid

3-methylidenecyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 135043091) has the molecular formula C8H7O2- and a molecular weight of 135.14 g/mol. Its IUPAC name is 3-methylidenecyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-methylidenecyclohexa-1,5-diene-1-carboxylic acid
PubChem CID135043091
Molecular FormulaC8H7O2-
Molecular Weight135.14 g/mol
Exact Mass135.05
IUPAC Name3-methylidenecyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C1C=C(C(=O)O)C=C[CH-]1
InChIInChI=1S/C8H7O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H2,(H,9,10)/q-1
InChIKeyIUHLRTYDVKXBRR-UHFFFAOYSA-N
XLogP1.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.14
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenecyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3-methylidenecyclohexa-1,5-diene-1-carboxylic acid (CID 135043091) is 3-methylidenecyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3-methylidenecyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3-methylidenecyclohexa-1,5-diene-1-carboxylic acid is C=C1C=C(C(=O)O)C=C[CH-]1.
What is the InChIKey of 3-methylidenecyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is IUHLRTYDVKXBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H2,(H,9,10)/q-1.
What are the key properties of 3-methylidenecyclohexa-1,5-diene-1-carboxylic acid?
3-methylidenecyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 135.14 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenecyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 135043091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).