[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate

C16H25BrO4 — CID 10832415

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)C(Br)CCC1CCCCC1
InChIInChI=1S/C16H25BrO4/c1-16(2)10-20-15(19)13(16)21-14(18)12(17)9-8-11-6-4-3-5-7-11/h11-13H,3-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyHAVZFZQJWXJMNZ-ABLWVSNPSA-N
MW361.28 g/mol
LogP3.61
Rot. Bonds5

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate (PubChem CID 10832415) has the molecular formula C16H25BrO4 and a molecular weight of 361.28 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate
PubChem CID10832415
Molecular FormulaC16H25BrO4
Molecular Weight361.28 g/mol
Exact Mass360.09
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)C(Br)CCC1CCCCC1
InChIInChI=1S/C16H25BrO4/c1-16(2)10-20-15(19)13(16)21-14(18)12(17)9-8-11-6-4-3-5-7-11/h11-13H,3-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyHAVZFZQJWXJMNZ-ABLWVSNPSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.61
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

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 102245243
(4,4-dimethyl-2-oxooxolan-3-yl) 2-morpholin-4-ylacetate
CID 170264942
methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
2-bromo-1-(3-chlorophenyl)-4-cyclohexylbutan-1-one
CID 44543116
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198
tert-butyl N-[(2S)-1-cyclohexyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-hydroxybutan-2-yl]carbamate
CID 154492644
amino (2S)-4-cyclohexyl-2-trimethylsilyloxybutanoate
CID 67681018
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079
bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
CID 118088621
2-cyclohexylethyl 2-iodopentanoate
CID 155659907
(4-dodecylcyclohexyl) 2-bromopentanoate
CID 155660035
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,4R,5R)-5-chloro-1,5-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 10245145

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate (CID 10832415) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate is CC1(C)COC(=O)[C@@H]1OC(=O)C(Br)CCC1CCCCC1.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate?
The InChIKey is HAVZFZQJWXJMNZ-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H25BrO4/c1-16(2)10-20-15(19)13(16)21-14(18)12(17)9-8-11-6-4-3-5-7-11/h11-13H,3-10H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate has a molecular weight of 361.28 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate is sourced from PubChem (CID 10832415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).