2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate

C14H15BrO3 — CID 55314879

IUPAC2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C14H15BrO3/c1-2-3-4-5-14(16)18-11-10-17-13-8-6-12(15)7-9-13/h2-9H,10-11H2,1H3/b3-2+,5-4+
InChIKeyKXEIAHZNUOKBCS-MQQKCMAXSA-N
MW311.18 g/mol
LogP3.50
Rot. Bonds6

About 2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate

2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 55314879) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate
PubChem CID55314879
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C14H15BrO3/c1-2-3-4-5-14(16)18-11-10-17-13-8-6-12(15)7-9-13/h2-9H,10-11H2,1H3/b3-2+,5-4+
InChIKeyKXEIAHZNUOKBCS-MQQKCMAXSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524
2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
CID 5027700
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 55994861
2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5165214
4-(2-but-2-enoyloxyethoxy)benzenesulfinate
CID 174520207
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
potassium;butyl (2E,4E)-hexa-2,4-dienoate;hydride
CID 173308758
(2E,4E)-N-[2-(4-aminophenoxy)ethyl]hexa-2,4-dienamide
CID 63238331

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate (CID 55314879) is 2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is KXEIAHZNUOKBCS-MQQKCMAXSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-2-3-4-5-14(16)18-11-10-17-13-8-6-12(15)7-9-13/h2-9H,10-11H2,1H3/b3-2+,5-4+.
What are the key properties of 2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate?
2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 311.18 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 55314879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).