ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate

C10H15NO3 — CID 20536722

IUPACethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OC(C)C#N
InChIInChI=1S/C10H15NO3/c1-5-13-10(12)8(3)9(4)14-7(2)6-11/h7,9H,3,5H2,1-2,4H3
InChIKeyZCIVKXUUCRQZSM-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.42
Rot. Bonds5

About ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate

ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate (PubChem CID 20536722) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate
PubChem CID20536722
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OC(C)C#N
InChIInChI=1S/C10H15NO3/c1-5-13-10(12)8(3)9(4)14-7(2)6-11/h7,9H,3,5H2,1-2,4H3
InChIKeyZCIVKXUUCRQZSM-UHFFFAOYSA-N
XLogP1.42
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate
CID 22894432
ethyl 3-ethenoxy-2-methylidenebutanoate
CID 139891834
ethyl 3-[3-(3-ethoxycarbonylbut-3-en-2-yloxy)propoxy]-2-methylidenebutanoate
CID 23524670
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate
CID 10355245
ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate
CID 11139294
ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate
CID 101262982
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
diethyl 2-hydrazinyl-3-methylidenebutanedioate
CID 88639814
diethyl 4,4-dicyano-2,6-dimethylideneheptanedioate
CID 86168566
[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate
CID 163002337

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate?
The IUPAC name of ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate (CID 20536722) is ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)OC(C)C#N.
What is the InChIKey of ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate?
The InChIKey is ZCIVKXUUCRQZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-5-13-10(12)8(3)9(4)14-7(2)6-11/h7,9H,3,5H2,1-2,4H3.
What are the key properties of ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate?
ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate has a molecular weight of 197.23 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate is sourced from PubChem (CID 20536722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).