6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid

C11H14O2 — CID 67243766

IUPAC6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC1(CC)C=CC=CC1C(=O)O
InChIInChI=1S/C11H14O2/c1-3-11(4-2)8-6-5-7-9(11)10(12)13/h3,5-9H,1,4H2,2H3,(H,12,13)
InChIKeyCFFRSKHAHBCIOU-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.40
Rot. Bonds3

About 6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid

6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67243766) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67243766
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC1(CC)C=CC=CC1C(=O)O
InChIInChI=1S/C11H14O2/c1-3-11(4-2)8-6-5-7-9(11)10(12)13/h3,5-9H,1,4H2,2H3,(H,12,13)
InChIKeyCFFRSKHAHBCIOU-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid (CID 67243766) is 6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid is C=CC1(CC)C=CC=CC1C(=O)O.
What is the InChIKey of 6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is CFFRSKHAHBCIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-11(4-2)8-6-5-7-9(11)10(12)13/h3,5-9H,1,4H2,2H3,(H,12,13).
What are the key properties of 6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 178.23 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-6-ethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67243766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).