1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate

C20H33NO4 — CID 177251631

IUPAC1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate
SMILESCCOC(=O)C(C#N)C(C(=O)OCC(C(C)C)C(C)C)C1CCCC1
InChIInChI=1S/C20H33NO4/c1-6-24-19(22)16(11-21)18(15-9-7-8-10-15)20(23)25-12-17(13(2)3)14(4)5/h13-18H,6-10,12H2,1-5H3
InChIKeyPPTBISYHKQLYBA-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.97
Rot. Bonds9

About 1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate

1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate (PubChem CID 177251631) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate
PubChem CID177251631
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate
SMILESCCOC(=O)C(C#N)C(C(=O)OCC(C(C)C)C(C)C)C1CCCC1
InChIInChI=1S/C20H33NO4/c1-6-24-19(22)16(11-21)18(15-9-7-8-10-15)20(23)25-12-17(13(2)3)14(4)5/h13-18H,6-10,12H2,1-5H3
InChIKeyPPTBISYHKQLYBA-UHFFFAOYSA-N
XLogP3.97
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid
CID 150375972
ethyl 2-cyclopentylpropanoate
CID 10654733
ethyl (2S,3S)-3-amino-2-cyclohexyl-4,4,4-trifluorobutanoate
CID 151431520
ethyl 2-cyano-3-methyl-5-oxohexanoate
CID 11019822
ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate
CID 121223182
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
ethyl 2-[[(1S)-1-cyclopentylethyl]amino]propanoate
CID 81393902
methyl 2-cyano-3-propan-2-ylhexanoate
CID 54152185
ethyl 2-cyclohexyl-3-ethoxypropanoate
CID 66831061
ethyl 2-cyano-2-(3-oxocyclohexyl)acetate
CID 11183406

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate (CID 177251631) is 1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate is CCOC(=O)C(C#N)C(C(=O)OCC(C(C)C)C(C)C)C1CCCC1.
What is the InChIKey of 1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate?
The InChIKey is PPTBISYHKQLYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-6-24-19(22)16(11-21)18(15-9-7-8-10-15)20(23)25-12-17(13(2)3)14(4)5/h13-18H,6-10,12H2,1-5H3.
What are the key properties of 1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate?
1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate has a molecular weight of 351.49 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate is sourced from PubChem (CID 177251631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).