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

C8H10O2 — CID 564581

IUPAC2-methylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CCC=CC1C(=O)O
InChIInChI=1S/C8H10O2/c1-6-4-2-3-5-7(6)8(9)10/h3-5,7H,2H2,1H3,(H,9,10)
InChIKeyGYUSHSKDGRZQOB-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.59
Rot. Bonds1

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

2-methylcyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 564581) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 2-methylcyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-methylcyclohexa-2,5-diene-1-carboxylic acid
PubChem CID564581
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name2-methylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CCC=CC1C(=O)O
InChIInChI=1S/C8H10O2/c1-6-4-2-3-5-7(6)8(9)10/h3-5,7H,2H2,1H3,(H,9,10)
InChIKeyGYUSHSKDGRZQOB-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Octenoic acid, (4E)-
CID 6433715
(3Z)-2-Propylpent-3-enoic acid
CID 24892812
2-Methylcycloprop-2-ene-1-carboxylic acid
CID 12474694
5-Methyl-4-hexenoic acid
CID 12425324
(3E)-2-propylpent-3-enoic acid
CID 6439747
(3Z)-3,7-dimethylocta-3,6-dienoic acid
CID 15109116
(4E)-2-methylhex-4-enoic acid
CID 10290806
(4E)-2-ethylhex-4-enoic acid
CID 12923897
2-Ethylbut-3-enoic acid
CID 18793227
(4Z)-3-Methyl-4-decenoic acid
CID 131751127
3-Methyl-3Z-Pentenoic Acid
CID 5282659
(4Z)-4-Octenoic acid
CID 5282717

Frequently Asked Questions

What is the IUPAC name of 2-methylcyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 2-methylcyclohexa-2,5-diene-1-carboxylic acid (CID 564581) is 2-methylcyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-methylcyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 2-methylcyclohexa-2,5-diene-1-carboxylic acid is CC1=CCC=CC1C(=O)O.
What is the InChIKey of 2-methylcyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is GYUSHSKDGRZQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6-4-2-3-5-7(6)8(9)10/h3-5,7H,2H2,1H3,(H,9,10).
What are the key properties of 2-methylcyclohexa-2,5-diene-1-carboxylic acid?
2-methylcyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 138.17 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 564581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).