ethyl (2E,7E)-10-bromodeca-2,7-dienoate

C12H19BrO2 — CID 10778762

IUPACethyl (2E,7E)-10-bromodeca-2,7-dienoate
SMILESCCOC(=O)/C=C/CCC/C=C/CCBr
InChIInChI=1S/C12H19BrO2/c1-2-15-12(14)10-8-6-4-3-5-7-9-11-13/h5,7-8,10H,2-4,6,9,11H2,1H3/b7-5+,10-8+
InChIKeyJOIZCFIVBRWIRY-RMTFUQJTSA-N
MW275.19 g/mol
LogP3.62
Rot. Bonds8

About ethyl (2E,7E)-10-bromodeca-2,7-dienoate

ethyl (2E,7E)-10-bromodeca-2,7-dienoate (PubChem CID 10778762) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is ethyl (2E,7E)-10-bromodeca-2,7-dienoate.

Molecular Properties

Compound Nameethyl (2E,7E)-10-bromodeca-2,7-dienoate
PubChem CID10778762
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Nameethyl (2E,7E)-10-bromodeca-2,7-dienoate
SMILESCCOC(=O)/C=C/CCC/C=C/CCBr
InChIInChI=1S/C12H19BrO2/c1-2-15-12(14)10-8-6-4-3-5-7-9-11-13/h5,7-8,10H,2-4,6,9,11H2,1H3/b7-5+,10-8+
InChIKeyJOIZCFIVBRWIRY-RMTFUQJTSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (E)-2-heptenoate
CID 5358363
Ethyl trans-2-hexenoate
CID 5364778
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Ethyl 2-octenoate, (2E)-
CID 5364399
Butyl oct-2-enoate
CID 93661
Butyl hex-2-enoate
CID 575426
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Ethyl hex-2-enoate
CID 519129
Ethyl (3Z)-hexenoate
CID 12349896
Ethyl (2Z)-oct-2-enoate
CID 5352768
Ethyl (E)-2-octenoate
CID 23832
Allyl hexenoate
CID 11812127

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,7E)-10-bromodeca-2,7-dienoate?
The IUPAC name of ethyl (2E,7E)-10-bromodeca-2,7-dienoate (CID 10778762) is ethyl (2E,7E)-10-bromodeca-2,7-dienoate.
What is the SMILES notation for ethyl (2E,7E)-10-bromodeca-2,7-dienoate?
The canonical SMILES for ethyl (2E,7E)-10-bromodeca-2,7-dienoate is CCOC(=O)/C=C/CCC/C=C/CCBr.
What is the InChIKey of ethyl (2E,7E)-10-bromodeca-2,7-dienoate?
The InChIKey is JOIZCFIVBRWIRY-RMTFUQJTSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-2-15-12(14)10-8-6-4-3-5-7-9-11-13/h5,7-8,10H,2-4,6,9,11H2,1H3/b7-5+,10-8+.
What are the key properties of ethyl (2E,7E)-10-bromodeca-2,7-dienoate?
ethyl (2E,7E)-10-bromodeca-2,7-dienoate has a molecular weight of 275.19 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,7E)-10-bromodeca-2,7-dienoate is sourced from PubChem (CID 10778762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).