ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate

C15H22BrNO3 — CID 135041729

IUPACethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate
SMILESCCOC(=O)C(CCCBr)C1CCC(C)C(=O)C1C#N
InChIInChI=1S/C15H22BrNO3/c1-3-20-15(19)12(5-4-8-16)11-7-6-10(2)14(18)13(11)9-17/h10-13H,3-8H2,1-2H3
InChIKeyXBVQZZFFZDMSEB-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.10
Rot. Bonds6

About ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate

ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate (PubChem CID 135041729) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate
PubChem CID135041729
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Nameethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate
SMILESCCOC(=O)C(CCCBr)C1CCC(C)C(=O)C1C#N
InChIInChI=1S/C15H22BrNO3/c1-3-20-15(19)12(5-4-8-16)11-7-6-10(2)14(18)13(11)9-17/h10-13H,3-8H2,1-2H3
InChIKeyXBVQZZFFZDMSEB-UHFFFAOYSA-N
XLogP3.10
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate?
The IUPAC name of ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate (CID 135041729) is ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate.
What is the SMILES notation for ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate?
The canonical SMILES for ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate is CCOC(=O)C(CCCBr)C1CCC(C)C(=O)C1C#N.
What is the InChIKey of ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate?
The InChIKey is XBVQZZFFZDMSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-3-20-15(19)12(5-4-8-16)11-7-6-10(2)14(18)13(11)9-17/h10-13H,3-8H2,1-2H3.
What are the key properties of ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate?
ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate has a molecular weight of 344.25 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate is sourced from PubChem (CID 135041729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).