1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate

C22H36O6 — CID 2750823

IUPAC1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
SMILESCCOC(=O)C(C(C)=O)C(C)C(C(C)=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C22H36O6/c1-8-27-21(25)19(15(6)23)14(5)20(16(7)24)22(26)28-18-11-13(4)9-10-17(18)12(2)3/h12-14,17-20H,8-11H2,1-7H3
InChIKeyPFRRINIMSRUQHA-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.60
Rot. Bonds9

About 1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate

1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate (PubChem CID 2750823) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
PubChem CID2750823
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
SMILESCCOC(=O)C(C(C)=O)C(C)C(C(C)=O)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C22H36O6/c1-8-27-21(25)19(15(6)23)14(5)20(16(7)24)22(26)28-18-11-13(4)9-10-17(18)12(2)3/h12-14,17-20H,8-11H2,1-7H3
InChIKeyPFRRINIMSRUQHA-UHFFFAOYSA-N
XLogP3.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3R,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate
CID 98102467
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate
CID 124767871
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
[(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,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
[(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
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 11122480

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate (CID 2750823) is 1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate is CCOC(=O)C(C(C)=O)C(C)C(C(C)=O)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of 1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate?
The InChIKey is PFRRINIMSRUQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6/c1-8-27-21(25)19(15(6)23)14(5)20(16(7)24)22(26)28-18-11-13(4)9-10-17(18)12(2)3/h12-14,17-20H,8-11H2,1-7H3.
What are the key properties of 1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate?
1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate has a molecular weight of 396.52 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate is sourced from PubChem (CID 2750823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).