2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one

C35H64BrNO5 — CID 159002907

IUPAC2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one
SMILESC.CC(Br)C(=O)C1CC(C)(C)OC(C)(C)C1.CC1(C)CC(C#N)CC(C)(C)O1.CCC(=O)C1CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C12H21BrO2.C12H22O2.C10H17NO.CH4/c1-8(13)10(14)9-6-11(2,3)15-12(4,5)7-9;1-6-10(13)9-7-11(2,3)14-12(4,5)8-9;1-9(2)5-8(7-11)6-10(3,4)12-9;/h8-9H,6-7H2,1-5H3;9H,6-8H2,1-5H3;8H,5-6H2,1-4H3;1H4
InChIKeyJRODRAJAXWCAMA-UHFFFAOYSA-N
MW658.80 g/mol
LogP9.40
Rot. Bonds4

About 2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one

2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one (PubChem CID 159002907) has the molecular formula C35H64BrNO5 and a molecular weight of 658.80 g/mol. Its IUPAC name is 2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one
PubChem CID159002907
Molecular FormulaC35H64BrNO5
Molecular Weight658.80 g/mol
Exact Mass657.40
IUPAC Name2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one
SMILESC.CC(Br)C(=O)C1CC(C)(C)OC(C)(C)C1.CC1(C)CC(C#N)CC(C)(C)O1.CCC(=O)C1CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C12H21BrO2.C12H22O2.C10H17NO.CH4/c1-8(13)10(14)9-6-11(2,3)15-12(4,5)7-9;1-6-10(13)9-7-11(2,3)14-12(4,5)8-9;1-9(2)5-8(7-11)6-10(3,4)12-9;/h8-9H,6-7H2,1-5H3;9H,6-8H2,1-5H3;8H,5-6H2,1-4H3;1H4
InChIKeyJRODRAJAXWCAMA-UHFFFAOYSA-N
XLogP9.40
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one with MolForge

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Related Compounds

1-(2,2-dimethyloxan-4-yl)propan-1-one
CID 3342537
2,2,6,6-tetramethyl-4-(2-methylbutanoyl)piperidine-1-carbonitrile
CID 88809357
3,3-dimethylcyclobutane-1-carbonitrile;ethane;propane
CID 171511357
3-methyl-3-propan-2-ylcyclobutane-1-carbonitrile
CID 162377689
2-propan-2-ylsulfanyl-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanone
CID 114622416
bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol
CID 70532411
azane;1-cyanopropan-2-yl cyclopropanecarboxylate
CID 174380982
S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate
CID 125471076
1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione
CID 86722002
2-bromo-1-(2,2,6,6-tetramethylmorpholin-4-yl)propan-1-one
CID 107905897
methyl 3-cyano-1-methylcyclobutane-1-carboxylate
CID 173252740
1-(2-aminospiro[3.3]heptan-6-yl)propan-1-one;hydrochloride
CID 142754446

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one (CID 159002907) is 2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one is C.CC(Br)C(=O)C1CC(C)(C)OC(C)(C)C1.CC1(C)CC(C#N)CC(C)(C)O1.CCC(=O)C1CC(C)(C)OC(C)(C)C1.
What is the InChIKey of 2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one?
The InChIKey is JRODRAJAXWCAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2.C12H22O2.C10H17NO.CH4/c1-8(13)10(14)9-6-11(2,3)15-12(4,5)7-9;1-6-10(13)9-7-11(2,3)14-12(4,5)8-9;1-9(2)5-8(7-11)6-10(3,4)12-9;/h8-9H,6-7H2,1-5H3;9H,6-8H2,1-5H3;8H,5-6H2,1-4H3;1H4.
What are the key properties of 2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one?
2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one has a molecular weight of 658.80 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one;methane;2,2,6,6-tetramethyloxane-4-carbonitrile;1-(2,2,6,6-tetramethyloxan-4-yl)propan-1-one is sourced from PubChem (CID 159002907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).