1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane

C12H21Br — CID 79603362

IUPAC1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane
SMILESCCC1CCCC(/C=C/CCBr)C1
InChIInChI=1S/C12H21Br/c1-2-11-7-5-8-12(10-11)6-3-4-9-13/h3,6,11-12H,2,4-5,7-10H2,1H3/b6-3+
InChIKeyNFJOZVFWPWPQJG-ZZXKWVIFSA-N
MW245.20 g/mol
LogP4.54
Rot. Bonds4

About 1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane

1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane (PubChem CID 79603362) has the molecular formula C12H21Br and a molecular weight of 245.20 g/mol. Its IUPAC name is 1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane.

Molecular Properties

Compound Name1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane
PubChem CID79603362
Molecular FormulaC12H21Br
Molecular Weight245.20 g/mol
Exact Mass244.08
IUPAC Name1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane
SMILESCCC1CCCC(/C=C/CCBr)C1
InChIInChI=1S/C12H21Br/c1-2-11-7-5-8-12(10-11)6-3-4-9-13/h3,6,11-12H,2,4-5,7-10H2,1H3/b6-3+
InChIKeyNFJOZVFWPWPQJG-ZZXKWVIFSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane?
The IUPAC name of 1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane (CID 79603362) is 1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane.
What is the SMILES notation for 1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane?
The canonical SMILES for 1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane is CCC1CCCC(/C=C/CCBr)C1.
What is the InChIKey of 1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane?
The InChIKey is NFJOZVFWPWPQJG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H21Br/c1-2-11-7-5-8-12(10-11)6-3-4-9-13/h3,6,11-12H,2,4-5,7-10H2,1H3/b6-3+.
What are the key properties of 1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane?
1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane has a molecular weight of 245.20 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-bromobut-1-enyl]-3-ethylcyclohexane is sourced from PubChem (CID 79603362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).