(4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate

C15H17BrO2 — CID 101253887

IUPAC(4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C15H17BrO2/c1-2-3-4-5-6-7-15(17)18-12-13-8-10-14(16)11-9-13/h4-11H,2-3,12H2,1H3/b5-4+,7-6+
InChIKeyWZGUTPSMZMGQPW-YTXTXJHMSA-N
MW309.20 g/mol
LogP4.40
Rot. Bonds6

About (4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate

(4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate (PubChem CID 101253887) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is (4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate
PubChem CID101253887
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Name(4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C15H17BrO2/c1-2-3-4-5-6-7-15(17)18-12-13-8-10-14(16)11-9-13/h4-11H,2-3,12H2,1H3/b5-4+,7-6+
InChIKeyWZGUTPSMZMGQPW-YTXTXJHMSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl hex-2-enoate
CID 3828590
[(2E,4E)-octa-2,4-dienoyl] (2E,4E)-octa-2,4-dienoate
CID 51357065
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
methyl deca-2,4,6-trienoate
CID 57131946
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
2-[4-[(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoyl]oxyphenyl]ethyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87381557
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
pyridin-3-ylmethyl hex-2-enoate
CID 173039586
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
ethyl (2E,4E)-9-[(4-methoxyphenyl)methoxy]nona-2,4-dienoate
CID 72700869
2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate
CID 55314879

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate?
The IUPAC name of (4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate (CID 101253887) is (4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate.
What is the SMILES notation for (4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate?
The canonical SMILES for (4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate is CCC/C=C/C=C/C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate?
The InChIKey is WZGUTPSMZMGQPW-YTXTXJHMSA-N. The full InChI is InChI=1S/C15H17BrO2/c1-2-3-4-5-6-7-15(17)18-12-13-8-10-14(16)11-9-13/h4-11H,2-3,12H2,1H3/b5-4+,7-6+.
What are the key properties of (4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate?
(4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate has a molecular weight of 309.20 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl (2E,4E)-octa-2,4-dienoate is sourced from PubChem (CID 101253887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).