ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate

C17H28Br2O2 — CID 161085246

IUPACethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCOC(=O)C=C(C)/C=C/CC(C)CCC(Br)C(C)(C)Br
InChIInChI=1S/C17H28Br2O2/c1-6-21-16(20)12-14(3)9-7-8-13(2)10-11-15(18)17(4,5)19/h7,9,12-13,15H,6,8,10-11H2,1-5H3/b9-7+,14-12?
InChIKeyUGKOGBBDBBHJPT-OZXMPOONSA-N
MW424.22 g/mol
LogP5.80
Rot. Bonds9

About ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate

ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 161085246) has the molecular formula C17H28Br2O2 and a molecular weight of 424.22 g/mol. Its IUPAC name is ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID161085246
Molecular FormulaC17H28Br2O2
Molecular Weight424.22 g/mol
Exact Mass422.05
IUPAC Nameethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCOC(=O)C=C(C)/C=C/CC(C)CCC(Br)C(C)(C)Br
InChIInChI=1S/C17H28Br2O2/c1-6-21-16(20)12-14(3)9-7-8-13(2)10-11-15(18)17(4,5)19/h7,9,12-13,15H,6,8,10-11H2,1-5H3/b9-7+,14-12?
InChIKeyUGKOGBBDBBHJPT-OZXMPOONSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.22
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
CID 21437517
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437687
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723
methyl (2E,4E)-3,7,10,11-tetramethyldodeca-2,4-dienoate
CID 21437627
hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437505
ethyl 3,4,7,10-tetramethylundeca-2,4-dienoate
CID 54403356
prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
CID 88828551
pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54562218
(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 169439765
benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 88845415
(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 129230306

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate (CID 161085246) is ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate is CCOC(=O)C=C(C)/C=C/CC(C)CCC(Br)C(C)(C)Br.
What is the InChIKey of ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is UGKOGBBDBBHJPT-OZXMPOONSA-N. The full InChI is InChI=1S/C17H28Br2O2/c1-6-21-16(20)12-14(3)9-7-8-13(2)10-11-15(18)17(4,5)19/h7,9,12-13,15H,6,8,10-11H2,1-5H3/b9-7+,14-12?.
What are the key properties of ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate?
ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 424.22 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 161085246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).