1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene

C16H21Br — CID 67896351

IUPAC1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene
SMILESCC(C)=CCC/C(C)=C/c1cccc(CBr)c1
InChIInChI=1S/C16H21Br/c1-13(2)6-4-7-14(3)10-15-8-5-9-16(11-15)12-17/h5-6,8-11H,4,7,12H2,1-3H3/b14-10+
InChIKeyCUFFMDNAICWOTQ-GXDHUFHOSA-N
MW293.25 g/mol
LogP5.73
Rot. Bonds5

About 1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene

1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene (PubChem CID 67896351) has the molecular formula C16H21Br and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene
PubChem CID67896351
Molecular FormulaC16H21Br
Molecular Weight293.25 g/mol
Exact Mass292.08
IUPAC Name1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene
SMILESCC(C)=CCC/C(C)=C/c1cccc(CBr)c1
InChIInChI=1S/C16H21Br/c1-13(2)6-4-7-14(3)10-15-8-5-9-16(11-15)12-17/h5-6,8-11H,4,7,12H2,1-3H3/b14-10+
InChIKeyCUFFMDNAICWOTQ-GXDHUFHOSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.25
LogP ≤ 55.73
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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Related Compounds

[3-(2,6-dimethylhepta-1,5-dienyl)phenyl]methanol
CID 54407939
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
CID 15545601
3-[4-[(1E)-2,6-dimethylhepta-1,5-dienyl]phenyl]propan-1-ol
CID 67781741
1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one
CID 77385937
(E)-4-methyl-5-(3-methylphenyl)pent-4-enal
CID 58390610
(E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile
CID 88504581
N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide
CID 170489715
1-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxybenzene
CID 68508341
4-(bromomethyl)-1,2-difluorobenzene;5-bromo-2-methylpent-2-ene
CID 67659277
(2-methyl-3-phenylprop-1-enyl)benzene
CID 15841501
1-bromo-3-[(E)-2-methylhept-1-enyl]benzene
CID 173028155
2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene?
The IUPAC name of 1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene (CID 67896351) is 1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene.
What is the SMILES notation for 1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene?
The canonical SMILES for 1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene is CC(C)=CCC/C(C)=C/c1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene?
The InChIKey is CUFFMDNAICWOTQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H21Br/c1-13(2)6-4-7-14(3)10-15-8-5-9-16(11-15)12-17/h5-6,8-11H,4,7,12H2,1-3H3/b14-10+.
What are the key properties of 1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene?
1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene has a molecular weight of 293.25 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]benzene is sourced from PubChem (CID 67896351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).