[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate

C12H21BrO2 — CID 172731984

IUPAC[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
SMILESCC(C)C1CC[C@@H](C)CC1OC(=O)CBr
InChIInChI=1S/C12H21BrO2/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11H,4-7H2,1-3H3/t9-,10?,11?/m1/s1
InChIKeyHXNXZTLLFFEGBK-KPPDAEKUSA-N
MW277.20 g/mol
LogP3.39
Rot. Bonds3

About [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate

[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate (PubChem CID 172731984) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate.

Molecular Properties

Compound Name[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
PubChem CID172731984
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
SMILESCC(C)C1CC[C@@H](C)CC1OC(=O)CBr
InChIInChI=1S/C12H21BrO2/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11H,4-7H2,1-3H3/t9-,10?,11?/m1/s1
InChIKeyHXNXZTLLFFEGBK-KPPDAEKUSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.39
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

1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
(5-methyl-2-propan-2-ylcyclohexyl) 3-(5-methyl-2-propan-2-ylcyclohexyl)butanoate
CID 23619357
trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 45048327
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate
CID 170657865
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
CID 18676664
trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride
CID 11403605

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate?
The IUPAC name of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate (CID 172731984) is [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate.
What is the SMILES notation for [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate?
The canonical SMILES for [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate is CC(C)C1CC[C@@H](C)CC1OC(=O)CBr.
What is the InChIKey of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate?
The InChIKey is HXNXZTLLFFEGBK-KPPDAEKUSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11H,4-7H2,1-3H3/t9-,10?,11?/m1/s1.
What are the key properties of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate?
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate has a molecular weight of 277.20 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate is sourced from PubChem (CID 172731984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).