1-bromo-3-[(E)-2-methylhept-1-enyl]benzene

C14H19Br — CID 173028155

IUPAC1-bromo-3-[(E)-2-methylhept-1-enyl]benzene
SMILESCCCCC/C(C)=C/c1cccc(Br)c1
InChIInChI=1S/C14H19Br/c1-3-4-5-7-12(2)10-13-8-6-9-14(15)11-13/h6,8-11H,3-5,7H2,1-2H3/b12-10+
InChIKeyIFEOIXXBUJFOGC-ZRDIBKRKSA-N
MW267.21 g/mol
LogP5.43
Rot. Bonds5

About 1-bromo-3-[(E)-2-methylhept-1-enyl]benzene

1-bromo-3-[(E)-2-methylhept-1-enyl]benzene (PubChem CID 173028155) has the molecular formula C14H19Br and a molecular weight of 267.21 g/mol. Its IUPAC name is 1-bromo-3-[(E)-2-methylhept-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(E)-2-methylhept-1-enyl]benzene
PubChem CID173028155
Molecular FormulaC14H19Br
Molecular Weight267.21 g/mol
Exact Mass266.07
IUPAC Name1-bromo-3-[(E)-2-methylhept-1-enyl]benzene
SMILESCCCCC/C(C)=C/c1cccc(Br)c1
InChIInChI=1S/C14H19Br/c1-3-4-5-7-12(2)10-13-8-6-9-14(15)11-13/h6,8-11H,3-5,7H2,1-2H3/b12-10+
InChIKeyIFEOIXXBUJFOGC-ZRDIBKRKSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.21
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(E)-2-methylhept-1-enyl]benzene?
The IUPAC name of 1-bromo-3-[(E)-2-methylhept-1-enyl]benzene (CID 173028155) is 1-bromo-3-[(E)-2-methylhept-1-enyl]benzene.
What is the SMILES notation for 1-bromo-3-[(E)-2-methylhept-1-enyl]benzene?
The canonical SMILES for 1-bromo-3-[(E)-2-methylhept-1-enyl]benzene is CCCCC/C(C)=C/c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[(E)-2-methylhept-1-enyl]benzene?
The InChIKey is IFEOIXXBUJFOGC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H19Br/c1-3-4-5-7-12(2)10-13-8-6-9-14(15)11-13/h6,8-11H,3-5,7H2,1-2H3/b12-10+.
What are the key properties of 1-bromo-3-[(E)-2-methylhept-1-enyl]benzene?
1-bromo-3-[(E)-2-methylhept-1-enyl]benzene has a molecular weight of 267.21 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(E)-2-methylhept-1-enyl]benzene is sourced from PubChem (CID 173028155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).