1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene

C16H19BrO — CID 160871085

IUPAC1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene
SMILESC=C/C=C(\C=C)OC(CCC)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrO/c1-4-7-15(6-3)18-16(8-5-2)13-9-11-14(17)12-10-13/h4,6-7,9-12,16H,1,3,5,8H2,2H3/b15-7+
InChIKeyPIZZZOJDNZWWBN-VIZOYTHASA-N
MW307.23 g/mol
LogP5.56
Rot. Bonds7

About 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene

1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene (PubChem CID 160871085) has the molecular formula C16H19BrO and a molecular weight of 307.23 g/mol. Its IUPAC name is 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene
PubChem CID160871085
Molecular FormulaC16H19BrO
Molecular Weight307.23 g/mol
Exact Mass306.06
IUPAC Name1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene
SMILESC=C/C=C(\C=C)OC(CCC)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrO/c1-4-7-15(6-3)18-16(8-5-2)13-9-11-14(17)12-10-13/h4,6-7,9-12,16H,1,3,5,8H2,2H3/b15-7+
InChIKeyPIZZZOJDNZWWBN-VIZOYTHASA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.23
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)but-3-enyl propanoate
CID 101494371
1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene;1-(4-bromophenyl)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]ethanol;tert-butyl N-[2-(4-bromocyclohexa-1,5-dien-1-yl)ethyl]-N-methylcarbamate;(3E)-hexa-1,3,5-trien-3-ol
CID 160871084
[(1R)-1-(4-bromophenyl)prop-2-enyl] N-propylcarbamate
CID 141398943
1-(4-hydroxyphenyl)hexyl prop-2-enoate
CID 163283433
[(1S)-1-(4-bromophenyl)-3-fluoropropyl] carbamate
CID 142806697
4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid
CID 68502358
(1R)-1-(4-bromophenyl)hexan-1-ol
CID 57438971
1-bromo-4-[1-(4-bromophenyl)pentyl]benzene
CID 154634126
(1S)-1-(4-bromophenyl)octan-1-ol
CID 124554353
1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone
CID 124500308
ethane;[(5E)-5-ethenylocta-5,7-dien-4-yl]benzene;methane
CID 142240938
2-(4-bromophenyl)-2-methoxyethanol
CID 20785407

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene?
The IUPAC name of 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene (CID 160871085) is 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene.
What is the SMILES notation for 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene?
The canonical SMILES for 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene is C=C/C=C(\C=C)OC(CCC)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene?
The InChIKey is PIZZZOJDNZWWBN-VIZOYTHASA-N. The full InChI is InChI=1S/C16H19BrO/c1-4-7-15(6-3)18-16(8-5-2)13-9-11-14(17)12-10-13/h4,6-7,9-12,16H,1,3,5,8H2,2H3/b15-7+.
What are the key properties of 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene?
1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene has a molecular weight of 307.23 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-[(3E)-hexa-1,3,5-trien-3-yl]oxybutyl]benzene is sourced from PubChem (CID 160871085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).