2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one

C11H17BrO2 — CID 11777417

IUPAC2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one
SMILESCOC1(C/C=C/CBr)CCCCC1=O
InChIInChI=1S/C11H17BrO2/c1-14-11(8-4-5-9-12)7-3-2-6-10(11)13/h4-5H,2-3,6-9H2,1H3/b5-4+
InChIKeyPHLYZELDNVQOKF-SNAWJCMRSA-N
MW261.16 g/mol
LogP2.86
Rot. Bonds4

About 2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one

2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one (PubChem CID 11777417) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is 2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one.

Molecular Properties

Compound Name2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one
PubChem CID11777417
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one
SMILESCOC1(C/C=C/CBr)CCCCC1=O
InChIInChI=1S/C11H17BrO2/c1-14-11(8-4-5-9-12)7-3-2-6-10(11)13/h4-5H,2-3,6-9H2,1H3/b5-4+
InChIKeyPHLYZELDNVQOKF-SNAWJCMRSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-2-prop-2-enylcyclohexan-1-one
CID 11378728
1-(1-Methoxycyclohexyl)but-3-en-1-one
CID 116747961
1-(1-Methoxycyclohexyl)pent-4-en-1-one
CID 116747980
1-(1-Methoxycyclohexyl)-3-methylbut-2-en-1-one
CID 116748077
1-(1-Methoxycyclohexyl)hex-5-en-1-one
CID 116748175

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one?
The IUPAC name of 2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one (CID 11777417) is 2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one.
What is the SMILES notation for 2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one?
The canonical SMILES for 2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one is COC1(C/C=C/CBr)CCCCC1=O.
What is the InChIKey of 2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one?
The InChIKey is PHLYZELDNVQOKF-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17BrO2/c1-14-11(8-4-5-9-12)7-3-2-6-10(11)13/h4-5H,2-3,6-9H2,1H3/b5-4+.
What are the key properties of 2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one?
2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one has a molecular weight of 261.16 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-bromobut-2-enyl]-2-methoxycyclohexan-1-one is sourced from PubChem (CID 11777417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).