[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate

C18H32O3 — CID 124768239

IUPAC[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate
SMILESCCC[C@](C)(C(C)=O)C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H32O3/c1-7-10-18(6,14(5)19)17(20)21-16-11-13(4)8-9-15(16)12(2)3/h12-13,15-16H,7-11H2,1-6H3/t13-,15-,16+,18+/m0/s1
InChIKeyNJPSIRBHIZWYBR-KMANFZQXSA-N
MW296.45 g/mol
LogP4.39
Rot. Bonds6

About [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate (PubChem CID 124768239) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate.

Molecular Properties

Compound Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate
PubChem CID124768239
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate
SMILESCCC[C@](C)(C(C)=O)C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H32O3/c1-7-10-18(6,14(5)19)17(20)21-16-11-13(4)8-9-15(16)12(2)3/h12-13,15-16H,7-11H2,1-6H3/t13-,15-,16+,18+/m0/s1
InChIKeyNJPSIRBHIZWYBR-KMANFZQXSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxy-2-methylbutanoate
CID 10999687
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62822105
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
[(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
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
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
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate?
The IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate (CID 124768239) is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate.
What is the SMILES notation for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate?
The canonical SMILES for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate is CCC[C@](C)(C(C)=O)C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate?
The InChIKey is NJPSIRBHIZWYBR-KMANFZQXSA-N. The full InChI is InChI=1S/C18H32O3/c1-7-10-18(6,14(5)19)17(20)21-16-11-13(4)8-9-15(16)12(2)3/h12-13,15-16H,7-11H2,1-6H3/t13-,15-,16+,18+/m0/s1.
What are the key properties of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate?
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate has a molecular weight of 296.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate is sourced from PubChem (CID 124768239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).