ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate

C16H27BrO3 — CID 14667295

IUPACethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
SMILESCCOC(=O)C1(CBr)CCCCCCCCCCC1=O
InChIInChI=1S/C16H27BrO3/c1-2-20-15(19)16(13-17)12-10-8-6-4-3-5-7-9-11-14(16)18/h2-13H2,1H3
InChIKeyAQKXTOLLSLHZCH-UHFFFAOYSA-N
MW347.29 g/mol
LogP4.41
Rot. Bonds3

About ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate

ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate (PubChem CID 14667295) has the molecular formula C16H27BrO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
PubChem CID14667295
Molecular FormulaC16H27BrO3
Molecular Weight347.29 g/mol
Exact Mass346.11
IUPAC Nameethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
SMILESCCOC(=O)C1(CBr)CCCCCCCCCCC1=O
InChIInChI=1S/C16H27BrO3/c1-2-20-15(19)16(13-17)12-10-8-6-4-3-5-7-9-11-14(16)18/h2-13H2,1H3
InChIKeyAQKXTOLLSLHZCH-UHFFFAOYSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.41
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'}

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Related Compounds

ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate?
The IUPAC name of ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate (CID 14667295) is ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate.
What is the SMILES notation for ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate?
The canonical SMILES for ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate is CCOC(=O)C1(CBr)CCCCCCCCCCC1=O.
What is the InChIKey of ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate?
The InChIKey is AQKXTOLLSLHZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrO3/c1-2-20-15(19)16(13-17)12-10-8-6-4-3-5-7-9-11-14(16)18/h2-13H2,1H3.
What are the key properties of ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate?
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate has a molecular weight of 347.29 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate is sourced from PubChem (CID 14667295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).