methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate

C10H15BrO3 — CID 134965259

IUPACmethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate
SMILESCCC(=O)CC/C(C(=O)OC)=C(\C)Br
InChIInChI=1S/C10H15BrO3/c1-4-8(12)5-6-9(7(2)11)10(13)14-3/h4-6H2,1-3H3/b9-7-
InChIKeyJIEBUBATJRUSOH-CLFYSBASSA-N
MW263.13 g/mol
LogP2.59
Rot. Bonds5

About methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate

methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate (PubChem CID 134965259) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate
PubChem CID134965259
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Namemethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate
SMILESCCC(=O)CC/C(C(=O)OC)=C(\C)Br
InChIInChI=1S/C10H15BrO3/c1-4-8(12)5-6-9(7(2)11)10(13)14-3/h4-6H2,1-3H3/b9-7-
InChIKeyJIEBUBATJRUSOH-CLFYSBASSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-methyl-3-oxocyclohex-1-ene-1-carboxylate
CID 11041105
Ethyl 2-bromocyclohexen-1-carboxylate
CID 18357943
Methyl 2-methyl-3-oxocyclopent-1-ene-1-carboxylate
CID 227457
Methyl 2-methyl-5-oxocycloheptene-1-carboxylate
CID 11830056
Methyl 2-bromo-3-oxocyclopentene-1-carboxylate
CID 102187940
Methyl 2-(2-oxopropyl)cyclopentene-1-carboxylate
CID 11052272
Ethyl 2-methyl-4-oxocyclohex-1-enecarboxylate
CID 5003217
Methyl 4-oxocyclohex-1-enecarboxylate
CID 10855681
methyl (1Z)-2-bromocycloundecene-1-carboxylate
CID 12670604
Methyl 2-Bromo-1-cyclohexenecarboxylate
CID 12859717
3-Methyl-4-(3-oxopentyl)furan-2,5-dione
CID 13568574
3-Bromo-cyclopent-1-ene-1,2-dicarboxylic acid dimethyl ester
CID 14376549

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate?
The IUPAC name of methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate (CID 134965259) is methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate.
What is the SMILES notation for methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate?
The canonical SMILES for methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate is CCC(=O)CC/C(C(=O)OC)=C(\C)Br.
What is the InChIKey of methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate?
The InChIKey is JIEBUBATJRUSOH-CLFYSBASSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-4-8(12)5-6-9(7(2)11)10(13)14-3/h4-6H2,1-3H3/b9-7-.
What are the key properties of methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate?
methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate has a molecular weight of 263.13 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate is sourced from PubChem (CID 134965259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).