(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate

C21H36O3 — CID 123391646

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate
SMILESCCCCC1CC(=O)CC1CC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C21H36O3/c1-5-6-7-16-11-18(22)12-17(16)13-21(23)24-20-10-15(4)8-9-19(20)14(2)3/h14-17,19-20H,5-13H2,1-4H3
InChIKeyJCYPXUYAEILGOR-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.17
Rot. Bonds7

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate (PubChem CID 123391646) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate
PubChem CID123391646
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate
SMILESCCCCC1CC(=O)CC1CC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C21H36O3/c1-5-6-7-16-11-18(22)12-17(16)13-21(23)24-20-10-15(4)8-9-19(20)14(2)3/h14-17,19-20H,5-13H2,1-4H3
InChIKeyJCYPXUYAEILGOR-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
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
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate
CID 54441543
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium
CID 22435804
(5-methyl-2-propan-2-ylcyclohexyl) 3-propan-2-ylheptanoate
CID 71161265
2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate (CID 123391646) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate is CCCCC1CC(=O)CC1CC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate?
The InChIKey is JCYPXUYAEILGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-5-6-7-16-11-18(22)12-17(16)13-21(23)24-20-10-15(4)8-9-19(20)14(2)3/h14-17,19-20H,5-13H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate has a molecular weight of 336.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(2-butyl-4-oxocyclopentyl)acetate is sourced from PubChem (CID 123391646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).