4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate

C18H27NO4 — CID 141391779

IUPAC4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate
SMILESCCOC(=O)C(C1CCCC1)C(C#N)(C(=O)OC)C1CCCC1
InChIInChI=1S/C18H27NO4/c1-3-23-16(20)15(13-8-4-5-9-13)18(12-19,17(21)22-2)14-10-6-7-11-14/h13-15H,3-11H2,1-2H3
InChIKeyPPVUHIWUESSDPC-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.23
Rot. Bonds6

About 4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate

4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate (PubChem CID 141391779) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate
PubChem CID141391779
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate
SMILESCCOC(=O)C(C1CCCC1)C(C#N)(C(=O)OC)C1CCCC1
InChIInChI=1S/C18H27NO4/c1-3-23-16(20)15(13-8-4-5-9-13)18(12-19,17(21)22-2)14-10-6-7-11-14/h13-15H,3-11H2,1-2H3
InChIKeyPPVUHIWUESSDPC-UHFFFAOYSA-N
XLogP3.23
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 2-cyano-2,3-dicyclohexyloctanoate
CID 175410080
ethyl 2-cyano-2-cyclohexylpent-4-ynoate
CID 11673095
ethyl 2-cyclopentylpropanoate
CID 10654733
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
diethyl 2-cyclohexyl-2-methoxypropanedioate
CID 67553135
ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 11120034
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
ethyl 2-(cyclopentylamino)-2-cyclopropylacetate
CID 61310564
dimethyl (2R,3R)-2,3-dicyano-2-[(1S)-2-oxocyclohexyl]butanedioate
CID 97037227
dimethyl 2-[cyano(cyclohexyl)methyl]-2-prop-2-enylpropanedioate
CID 102102770
ethyl 2-[[(1S)-1-cyclopentylethyl]amino]propanoate
CID 81393902

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate (CID 141391779) is 4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate is CCOC(=O)C(C1CCCC1)C(C#N)(C(=O)OC)C1CCCC1.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate?
The InChIKey is PPVUHIWUESSDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-23-16(20)15(13-8-4-5-9-13)18(12-19,17(21)22-2)14-10-6-7-11-14/h13-15H,3-11H2,1-2H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate?
4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate has a molecular weight of 321.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate is sourced from PubChem (CID 141391779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).