[(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene

C14H14Br2O — CID 143253089

IUPAC[(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene
SMILESC=C/C(Br)=C\C(Br)=C/COCc1ccccc1
InChIInChI=1S/C14H14Br2O/c1-2-13(15)10-14(16)8-9-17-11-12-6-4-3-5-7-12/h2-8,10H,1,9,11H2/b13-10+,14-8+
InChIKeyBIYJCVNCCQJGHH-KGZUQBBUSA-N
MW358.07 g/mol
LogP4.95
Rot. Bonds6

About [(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene

[(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene (PubChem CID 143253089) has the molecular formula C14H14Br2O and a molecular weight of 358.07 g/mol. Its IUPAC name is [(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene.

Molecular Properties

Compound Name[(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene
PubChem CID143253089
Molecular FormulaC14H14Br2O
Molecular Weight358.07 g/mol
Exact Mass355.94
IUPAC Name[(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene
SMILESC=C/C(Br)=C\C(Br)=C/COCc1ccccc1
InChIInChI=1S/C14H14Br2O/c1-2-13(15)10-14(16)8-9-17-11-12-6-4-3-5-7-12/h2-8,10H,1,9,11H2/b13-10+,14-8+
InChIKeyBIYJCVNCCQJGHH-KGZUQBBUSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.07
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-bromo-3-phenylmethoxyprop-1-en-1-ol
CID 174340205
[(E)-3-bromo-3-fluoroprop-2-enoxy]methylbenzene
CID 11586810
3-bromobut-2-enoxymethylbenzene
CID 85427694
[(2Z)-3-bromopenta-2,4-dienyl]benzene
CID 101147741
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
2-methylidenebut-3-enoxymethylbenzene
CID 11275317
(E)-2-chloro-4-phenylmethoxybut-2-enal
CID 25193959
[4-(3-benzylpenta-2,4-dienoxy)-2-ethenylbut-2-enyl]benzene
CID 172997253
buta-2,3-dienoxymethylbenzene
CID 15393691
(E)-3-iodo-5-phenylmethoxypent-3-enoic acid
CID 134967985
2-(dibromomethylidene)pent-4-enoxymethylbenzene
CID 10641284

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene?
The IUPAC name of [(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene (CID 143253089) is [(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene.
What is the SMILES notation for [(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene?
The canonical SMILES for [(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene is C=C/C(Br)=C\C(Br)=C/COCc1ccccc1.
What is the InChIKey of [(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene?
The InChIKey is BIYJCVNCCQJGHH-KGZUQBBUSA-N. The full InChI is InChI=1S/C14H14Br2O/c1-2-13(15)10-14(16)8-9-17-11-12-6-4-3-5-7-12/h2-8,10H,1,9,11H2/b13-10+,14-8+.
What are the key properties of [(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene?
[(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene has a molecular weight of 358.07 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-3,5-dibromohepta-2,4,6-trienoxy]methylbenzene is sourced from PubChem (CID 143253089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).