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

C8H10O2 — CID 91174535

IUPAC4-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CC=C(C(=O)O)CC1
InChIInChI=1S/C8H10O2/c1-6-2-4-7(5-3-6)8(9)10/h2,4H,3,5H2,1H3,(H,9,10)
InChIKeySRAOTLFJTJGCBW-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.74
Rot. Bonds1

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

4-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 91174535) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID91174535
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name4-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CC=C(C(=O)O)CC1
InChIInChI=1S/C8H10O2/c1-6-2-4-7(5-3-6)8(9)10/h2,4H,3,5H2,1H3,(H,9,10)
InChIKeySRAOTLFJTJGCBW-UHFFFAOYSA-N
XLogP1.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 91174535) is 4-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1=CC=C(C(=O)O)CC1.
What is the InChIKey of 4-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is SRAOTLFJTJGCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6-2-4-7(5-3-6)8(9)10/h2,4H,3,5H2,1H3,(H,9,10).
What are the key properties of 4-methylcyclohexa-1,3-diene-1-carboxylic acid?
4-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 138.17 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 91174535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).