[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate

C14H25BrO2 — CID 172643840

IUPAC[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)C(C)(C)Br
InChIInChI=1S/C14H25BrO2/c1-9(2)11-7-6-10(3)8-12(11)17-13(16)14(4,5)15/h9-12H,6-8H2,1-5H3/t10-,11?,12-/m1/s1
InChIKeyFNSRLNYDDMNEBS-IGBJHFKCSA-N
MW305.26 g/mol
LogP4.16
Rot. Bonds3

About [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate

[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate (PubChem CID 172643840) has the molecular formula C14H25BrO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
PubChem CID172643840
Molecular FormulaC14H25BrO2
Molecular Weight305.26 g/mol
Exact Mass304.10
IUPAC Name[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)C(C)(C)Br
InChIInChI=1S/C14H25BrO2/c1-9(2)11-7-6-10(3)8-12(11)17-13(16)14(4,5)15/h9-12H,6-8H2,1-5H3/t10-,11?,12-/m1/s1
InChIKeyFNSRLNYDDMNEBS-IGBJHFKCSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62822105
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxy-2-methylbutanoate
CID 10999687
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
CID 26791163
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,4,4-tetrachloro-2-methylbutanoate
CID 11036220
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate
CID 124768239
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate (CID 172643840) is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate is CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)C(C)(C)Br.
What is the InChIKey of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate?
The InChIKey is FNSRLNYDDMNEBS-IGBJHFKCSA-N. The full InChI is InChI=1S/C14H25BrO2/c1-9(2)11-7-6-10(3)8-12(11)17-13(16)14(4,5)15/h9-12H,6-8H2,1-5H3/t10-,11?,12-/m1/s1.
What are the key properties of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate?
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate has a molecular weight of 305.26 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 172643840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).