ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate

C17H27BrO3 — CID 23584812

IUPACethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate
SMILESCCOC(=O)C(C)C(=O)CC/C(C)=C/CC/C(C)=C/CBr
InChIInChI=1S/C17H27BrO3/c1-5-21-17(20)15(4)16(19)10-9-13(2)7-6-8-14(3)11-12-18/h7,11,15H,5-6,8-10,12H2,1-4H3/b13-7+,14-11+
InChIKeyCLKKLMNDZGJDDN-FYCHQBGDSA-N
MW359.30 g/mol
LogP4.60
Rot. Bonds10

About ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate

ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate (PubChem CID 23584812) has the molecular formula C17H27BrO3 and a molecular weight of 359.30 g/mol. Its IUPAC name is ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate.

Molecular Properties

Compound Nameethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate
PubChem CID23584812
Molecular FormulaC17H27BrO3
Molecular Weight359.30 g/mol
Exact Mass358.11
IUPAC Nameethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate
SMILESCCOC(=O)C(C)C(=O)CC/C(C)=C/CC/C(C)=C/CBr
InChIInChI=1S/C17H27BrO3/c1-5-21-17(20)15(4)16(19)10-9-13(2)7-6-8-14(3)11-12-18/h7,11,15H,5-6,8-10,12H2,1-4H3/b13-7+,14-11+
InChIKeyCLKKLMNDZGJDDN-FYCHQBGDSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.60
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate
CID 11448137
ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate
CID 122380460
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
(5Z)-1,1-diethoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 13291922
ethyl 2,6-dimethyl-9-oxonon-5-enoate
CID 165357841
ethyl 2,6-dimethyl-3-oxoheptanoate
CID 121220972
1-bromo-3,7,10,11-tetramethyldodeca-2,6,10-triene
CID 54124836
methyl 8-bromo-2,6-dimethylocta-2,6-dienoate
CID 76842372
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
diethyl 2-methyl-3-oxoheptanedioate
CID 121013534

Frequently Asked Questions

What is the IUPAC name of ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate?
The IUPAC name of ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate (CID 23584812) is ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate.
What is the SMILES notation for ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate?
The canonical SMILES for ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate is CCOC(=O)C(C)C(=O)CC/C(C)=C/CC/C(C)=C/CBr.
What is the InChIKey of ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate?
The InChIKey is CLKKLMNDZGJDDN-FYCHQBGDSA-N. The full InChI is InChI=1S/C17H27BrO3/c1-5-21-17(20)15(4)16(19)10-9-13(2)7-6-8-14(3)11-12-18/h7,11,15H,5-6,8-10,12H2,1-4H3/b13-7+,14-11+.
What are the key properties of ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate?
ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate has a molecular weight of 359.30 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate is sourced from PubChem (CID 23584812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).