ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate

C16H24BrNO3 — CID 135020981

IUPACethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate
SMILESCCOC(=O)C(CCCBr)C1CC(C)(C)CC(=O)C1C#N
InChIInChI=1S/C16H24BrNO3/c1-4-21-15(20)11(6-5-7-17)12-8-16(2,3)9-14(19)13(12)10-18/h11-13H,4-9H2,1-3H3
InChIKeyWZDFEYJMCGRGRS-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.49
Rot. Bonds6

About ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate

ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate (PubChem CID 135020981) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate
PubChem CID135020981
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Nameethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate
SMILESCCOC(=O)C(CCCBr)C1CC(C)(C)CC(=O)C1C#N
InChIInChI=1S/C16H24BrNO3/c1-4-21-15(20)11(6-5-7-17)12-8-16(2,3)9-14(19)13(12)10-18/h11-13H,4-9H2,1-3H3
InChIKeyWZDFEYJMCGRGRS-UHFFFAOYSA-N
XLogP3.49
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-bromo-2-(2-cyano-3-oxocyclooctyl)pentanoate
CID 60166699
ethyl (1R,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
CID 60166700
ethyl (1R,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020652
ethyl (1S,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020653
ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020654
Ethyl 5-bromo-2-(2-cyano-4,4-dimethyl-3-oxocyclohexyl)pentanoate
CID 135020980
ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate
CID 135021149
ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
CID 135021646
ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135021647
ethyl (1R,4aS,6S,8aR)-4a-cyano-6-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135041299
ethyl (1S,4aS,6S,8aR)-4a-cyano-6-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135041324
ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate
CID 135041332

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate?
The IUPAC name of ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate (CID 135020981) is ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate.
What is the SMILES notation for ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate?
The canonical SMILES for ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate is CCOC(=O)C(CCCBr)C1CC(C)(C)CC(=O)C1C#N.
What is the InChIKey of ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate?
The InChIKey is WZDFEYJMCGRGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-4-21-15(20)11(6-5-7-17)12-8-16(2,3)9-14(19)13(12)10-18/h11-13H,4-9H2,1-3H3.
What are the key properties of ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate?
ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate has a molecular weight of 358.28 g/mol, XLogP of 3.49, 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-5,5-dimethyl-3-oxocyclohexyl)pentanoate is sourced from PubChem (CID 135020981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).