[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate

C20H38O2 — CID 177471857

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)[C@H](CC(C)(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C20H38O2/c1-13(2)16-10-9-15(5)11-18(16)22-19(21)17(14(3)4)12-20(6,7)8/h13-18H,9-12H2,1-8H3/t15-,16+,17+,18-/m1/s1
InChIKeyVZQVWLTXQZAMNW-VSZNYVQBSA-N
MW310.52 g/mol
LogP5.70
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 177471857) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID177471857
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)[C@H](CC(C)(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C20H38O2/c1-13(2)16-10-9-15(5)11-18(16)22-19(21)17(14(3)4)12-20(6,7)8/h13-18H,9-12H2,1-8H3/t15-,16+,17+,18-/m1/s1
InChIKeyVZQVWLTXQZAMNW-VSZNYVQBSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate
CID 101239741
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate (CID 177471857) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate is CC(C)[C@H](CC(C)(C)C)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)-4,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is VZQVWLTXQZAMNW-VSZNYVQBSA-N. The full InChI is InChI=1S/C20H38O2/c1-13(2)16-10-9-15(5)11-18(16)22-19(21)17(14(3)4)12-20(6,7)8/h13-18H,9-12H2,1-8H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 310.52 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 177471857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).