4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid

C11H16O2 — CID 57228459

IUPAC4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCC1=CCCCC1)C(=O)O
InChIInChI=1S/C11H16O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h5,7H,2-4,6,8H2,1H3,(H,12,13)
InChIKeyXUZZIKNFCJREDQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.91
Rot. Bonds3

About 4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid

4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid (PubChem CID 57228459) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid
PubChem CID57228459
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCC1=CCCCC1)C(=O)O
InChIInChI=1S/C11H16O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h5,7H,2-4,6,8H2,1H3,(H,12,13)
InChIKeyXUZZIKNFCJREDQ-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid (CID 57228459) is 4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid is CC(=CCC1=CCCCC1)C(=O)O.
What is the InChIKey of 4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is XUZZIKNFCJREDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h5,7H,2-4,6,8H2,1H3,(H,12,13).
What are the key properties of 4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid?
4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 180.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 57228459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).