4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid

C13H20O2 — CID 143093730

IUPAC4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid
SMILESC=CC1(C)CCC(C(=C)C)(C(=O)O)CC1
InChIInChI=1S/C13H20O2/c1-5-12(4)6-8-13(9-7-12,10(2)3)11(14)15/h5H,1-2,6-9H2,3-4H3,(H,14,15)
InChIKeyXTFDSEFBHUZDRH-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.40
Rot. Bonds3

About 4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid

4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid (PubChem CID 143093730) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid
PubChem CID143093730
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid
SMILESC=CC1(C)CCC(C(=C)C)(C(=O)O)CC1
InChIInChI=1S/C13H20O2/c1-5-12(4)6-8-13(9-7-12,10(2)3)11(14)15/h5H,1-2,6-9H2,3-4H3,(H,14,15)
InChIKeyXTFDSEFBHUZDRH-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.40
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 4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid (CID 143093730) is 4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid is C=CC1(C)CCC(C(=C)C)(C(=O)O)CC1.
What is the InChIKey of 4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is XTFDSEFBHUZDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-12(4)6-8-13(9-7-12,10(2)3)11(14)15/h5H,1-2,6-9H2,3-4H3,(H,14,15).
What are the key properties of 4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid?
4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 208.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-4-methyl-1-prop-1-en-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 143093730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).