4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one

C14H22O — CID 71120795

IUPAC4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one
SMILESCC/C=C/C1CCC(=O)C=C1CCCC
InChIInChI=1S/C14H22O/c1-3-5-7-12-9-10-14(15)11-13(12)8-6-4-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3/b7-5+
InChIKeyFWJRUQPNSRZLDS-FNORWQNLSA-N
MW206.33 g/mol
LogP4.05
Rot. Bonds5

About 4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one

4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one (PubChem CID 71120795) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one
PubChem CID71120795
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one
SMILESCC/C=C/C1CCC(=O)C=C1CCCC
InChIInChI=1S/C14H22O/c1-3-5-7-12-9-10-14(15)11-13(12)8-6-4-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3/b7-5+
InChIKeyFWJRUQPNSRZLDS-FNORWQNLSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
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-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one?
The IUPAC name of 4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one (CID 71120795) is 4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one?
The canonical SMILES for 4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one is CC/C=C/C1CCC(=O)C=C1CCCC.
What is the InChIKey of 4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one?
The InChIKey is FWJRUQPNSRZLDS-FNORWQNLSA-N. The full InChI is InChI=1S/C14H22O/c1-3-5-7-12-9-10-14(15)11-13(12)8-6-4-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3/b7-5+.
What are the key properties of 4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one?
4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one has a molecular weight of 206.33 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-1-enyl]-3-butylcyclohex-2-en-1-one is sourced from PubChem (CID 71120795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).