methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate

C12H19BrO3 — CID 71398473

IUPACmethyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate
SMILESCOC(=O)CCC1(Br)CCCC(C)(C)C1=O
InChIInChI=1S/C12H19BrO3/c1-11(2)6-4-7-12(13,10(11)15)8-5-9(14)16-3/h4-8H2,1-3H3
InChIKeyYWVDWLOEIGQYIT-UHFFFAOYSA-N
MW291.19 g/mol
LogP2.85
Rot. Bonds3

About methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate

methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate (PubChem CID 71398473) has the molecular formula C12H19BrO3 and a molecular weight of 291.19 g/mol. Its IUPAC name is methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate
PubChem CID71398473
Molecular FormulaC12H19BrO3
Molecular Weight291.19 g/mol
Exact Mass290.05
IUPAC Namemethyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate
SMILESCOC(=O)CCC1(Br)CCCC(C)(C)C1=O
InChIInChI=1S/C12H19BrO3/c1-11(2)6-4-7-12(13,10(11)15)8-5-9(14)16-3/h4-8H2,1-3H3
InChIKeyYWVDWLOEIGQYIT-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1-methyl-2-oxocycloheptyl)propanoate
CID 14691914
methyl 3-[1-(1-aminocyclopropyl)cyclobutyl]propanoate
CID 166774672
methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate
CID 11008390
methyl (1R)-1-(3-methoxy-3-oxopropyl)-2-oxocyclopentane-1-carboxylate
CID 11593798
methyl 3-(2-oxo-1-propylcyclohexyl)propanoate
CID 22757286
methyl 3-[(3S)-3-hydroxy-2-oxooxolan-3-yl]propanoate
CID 15449666
1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione
CID 15433055
1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate
CID 87946009
methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate
CID 124528585
methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
CID 129141788
methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate
CID 10989690

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate?
The IUPAC name of methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate (CID 71398473) is methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate.
What is the SMILES notation for methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate?
The canonical SMILES for methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate is COC(=O)CCC1(Br)CCCC(C)(C)C1=O.
What is the InChIKey of methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate?
The InChIKey is YWVDWLOEIGQYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO3/c1-11(2)6-4-7-12(13,10(11)15)8-5-9(14)16-3/h4-8H2,1-3H3.
What are the key properties of methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate?
methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate has a molecular weight of 291.19 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate is sourced from PubChem (CID 71398473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).