ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate

C17H27BrO2 — CID 139909044

IUPACethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate
SMILESCCOC(=O)C=CC(C)(C)CC=C(C)CCC=C(C)Br
InChIInChI=1S/C17H27BrO2/c1-6-20-16(19)11-13-17(4,5)12-10-14(2)8-7-9-15(3)18/h9-11,13H,6-8,12H2,1-5H3
InChIKeyRADUDNYPOZFRAG-UHFFFAOYSA-N
MW343.31 g/mol
LogP5.55
Rot. Bonds8

About ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate

ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate (PubChem CID 139909044) has the molecular formula C17H27BrO2 and a molecular weight of 343.31 g/mol. Its IUPAC name is ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate
PubChem CID139909044
Molecular FormulaC17H27BrO2
Molecular Weight343.31 g/mol
Exact Mass342.12
IUPAC Nameethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate
SMILESCCOC(=O)C=CC(C)(C)CC=C(C)CCC=C(C)Br
InChIInChI=1S/C17H27BrO2/c1-6-20-16(19)11-13-17(4,5)12-10-14(2)8-7-9-15(3)18/h9-11,13H,6-8,12H2,1-5H3
InChIKeyRADUDNYPOZFRAG-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid
CID 10267790
ethyl 5-hydroxy-4,4-dimethylpent-2-enoate
CID 54252815
ethyl (2E,6E)-9-hydroxy-4,4,7-trimethyl-11-trimethylsilylundeca-2,6-dien-10-ynoate
CID 11209905
ethyl (2E,5E)-6,10-dimethylundeca-2,5,9-trienoate
CID 10847442
(4E,8E)-4,7,7-trimethyl-10-oxododeca-4,8-dienal
CID 101253131
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686

Frequently Asked Questions

What is the IUPAC name of ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate?
The IUPAC name of ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate (CID 139909044) is ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate?
The canonical SMILES for ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate is CCOC(=O)C=CC(C)(C)CC=C(C)CCC=C(C)Br.
What is the InChIKey of ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate?
The InChIKey is RADUDNYPOZFRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO2/c1-6-20-16(19)11-13-17(4,5)12-10-14(2)8-7-9-15(3)18/h9-11,13H,6-8,12H2,1-5H3.
What are the key properties of ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate?
ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate has a molecular weight of 343.31 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 139909044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).