[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate

C19H33BrO3 — CID 10430406

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate
SMILESCCCCC[C@@H](CC(=O)Br)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H33BrO3/c1-5-6-7-8-15(12-18(20)21)19(22)23-17-11-14(4)9-10-16(17)13(2)3/h13-17H,5-12H2,1-4H3/t14-,15+,16+,17-/m1/s1
InChIKeyALJAUTOKCNCVTA-LTIDMASMSA-N
MW389.37 g/mol
LogP5.50
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate (PubChem CID 10430406) has the molecular formula C19H33BrO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate
PubChem CID10430406
Molecular FormulaC19H33BrO3
Molecular Weight389.37 g/mol
Exact Mass388.16
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate
SMILESCCCCC[C@@H](CC(=O)Br)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H33BrO3/c1-5-6-7-8-15(12-18(20)21)19(22)23-17-11-14(4)9-10-16(17)13(2)3/h13-17H,5-12H2,1-4H3/t14-,15+,16+,17-/m1/s1
InChIKeyALJAUTOKCNCVTA-LTIDMASMSA-N
XLogP5.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate with MolForge

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Launch Full Analysis

Related Compounds

2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
CID 58715353
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
(5-methyl-2-propan-2-ylcyclohexyl) 5-amino-2-methylpentanoate
CID 104686009
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-butylcarbamate
CID 58534266
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate (CID 10430406) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate is CCCCC[C@@H](CC(=O)Br)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate?
The InChIKey is ALJAUTOKCNCVTA-LTIDMASMSA-N. The full InChI is InChI=1S/C19H33BrO3/c1-5-6-7-8-15(12-18(20)21)19(22)23-17-11-14(4)9-10-16(17)13(2)3/h13-17H,5-12H2,1-4H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate has a molecular weight of 389.37 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate is sourced from PubChem (CID 10430406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).