1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene

C17H23Br — CID 67947553

IUPAC1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene
SMILESCCCCC/C=C\Cc1ccc(/C=C/CBr)cc1
InChIInChI=1S/C17H23Br/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)10-8-15-18/h6-8,10-14H,2-5,9,15H2,1H3/b7-6-,10-8+
InChIKeyXVJHQGVNBSHXIQ-VAAURPRASA-N
MW307.28 g/mol
LogP5.77
Rot. Bonds8

About 1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene

1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene (PubChem CID 67947553) has the molecular formula C17H23Br and a molecular weight of 307.28 g/mol. Its IUPAC name is 1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene.

Molecular Properties

Compound Name1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene
PubChem CID67947553
Molecular FormulaC17H23Br
Molecular Weight307.28 g/mol
Exact Mass306.10
IUPAC Name1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene
SMILESCCCCC/C=C\Cc1ccc(/C=C/CBr)cc1
InChIInChI=1S/C17H23Br/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)10-8-15-18/h6-8,10-14H,2-5,9,15H2,1H3/b7-6-,10-8+
InChIKeyXVJHQGVNBSHXIQ-VAAURPRASA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.28
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(E)-oct-2-enyl]benzene
CID 13383320
1-decyl-4-hept-1-enylbenzene
CID 173045869
1-bromo-4-[(E)-dec-1-enyl]benzene
CID 102523301
1-[(2E,6E)-dodeca-2,6-dienyl]-4-methoxybenzene
CID 88540925
4-[(1E,5E)-undeca-1,5-dienyl]phenol
CID 141405483
(2E,5E)-1-bromoundeca-2,5-diene
CID 13055613
1-bromonon-2-ene
CID 54029005
1-bromononadec-2-ene
CID 174854290
ethoxyethane;[(E)-oct-2-enyl]benzene
CID 67924606
[(E)-octadec-1-enyl]benzene
CID 22722345
4-[(E)-hept-1-enyl]-N,N-dimethylaniline
CID 101050911
1-ethyl-4-[3-(4-methylphenyl)prop-1-enyl]benzene
CID 57014640

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene?
The IUPAC name of 1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene (CID 67947553) is 1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene.
What is the SMILES notation for 1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene?
The canonical SMILES for 1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene is CCCCC/C=C\Cc1ccc(/C=C/CBr)cc1.
What is the InChIKey of 1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene?
The InChIKey is XVJHQGVNBSHXIQ-VAAURPRASA-N. The full InChI is InChI=1S/C17H23Br/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)10-8-15-18/h6-8,10-14H,2-5,9,15H2,1H3/b7-6-,10-8+.
What are the key properties of 1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene?
1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene has a molecular weight of 307.28 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-bromoprop-1-enyl]-4-[(Z)-oct-2-enyl]benzene is sourced from PubChem (CID 67947553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).