ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate

C12H15BrO3 — CID 143441124

IUPACethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate
SMILESC=C/C=C\C=C(/CBr)C(=O)CC(=O)OCC
InChIInChI=1S/C12H15BrO3/c1-3-5-6-7-10(9-13)11(14)8-12(15)16-4-2/h3,5-7H,1,4,8-9H2,2H3/b6-5-,10-7+
InChIKeyZJMNCRNILRYLHT-ZZWPSLBBSA-N
MW287.15 g/mol
LogP2.57
Rot. Bonds7

About ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate

ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate (PubChem CID 143441124) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate.

Molecular Properties

Compound Nameethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate
PubChem CID143441124
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Nameethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate
SMILESC=C/C=C\C=C(/CBr)C(=O)CC(=O)OCC
InChIInChI=1S/C12H15BrO3/c1-3-5-6-7-10(9-13)11(14)8-12(15)16-4-2/h3,5-7H,1,4,8-9H2,2H3/b6-5-,10-7+
InChIKeyZJMNCRNILRYLHT-ZZWPSLBBSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
diethyl propanedioate;ethane
CID 123991095
ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
CID 142904017
ethyl hexa-3,5-dienoate
CID 54153384
ethene;ethyl (E)-4-ethenyl-3-oxohex-4-enoate
CID 171099104
ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate
CID 142258194
ethyl (6Z)-nona-6,8-dienoate
CID 11001790
diethyl propanedioate;titanium
CID 174779178
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
(3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one
CID 143907200
ethyl (4Z)-4-methoxyhepta-4,6-dienoate
CID 13483537
ethyl 3-bromo-3-oxopropanoate
CID 19802399

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate?
The IUPAC name of ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate (CID 143441124) is ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate.
What is the SMILES notation for ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate?
The canonical SMILES for ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate is C=C/C=C\C=C(/CBr)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate?
The InChIKey is ZJMNCRNILRYLHT-ZZWPSLBBSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-5-6-7-10(9-13)11(14)8-12(15)16-4-2/h3,5-7H,1,4,8-9H2,2H3/b6-5-,10-7+.
What are the key properties of ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate?
ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate has a molecular weight of 287.15 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z,6Z)-4-(bromomethyl)-3-oxonona-4,6,8-trienoate is sourced from PubChem (CID 143441124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).