ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate

C10H15NO3 — CID 175532698

IUPACethyl 2-cyano-2-(ethoxymethyl)but-3-enoate
SMILESC=CC(C#N)(COCC)C(=O)OCC
InChIInChI=1S/C10H15NO3/c1-4-10(7-11,8-13-5-2)9(12)14-6-3/h4H,1,5-6,8H2,2-3H3
InChIKeyQFUYVMKGXOMLGQ-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.28
Rot. Bonds6

About ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate

ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate (PubChem CID 175532698) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(ethoxymethyl)but-3-enoate
PubChem CID175532698
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 2-cyano-2-(ethoxymethyl)but-3-enoate
SMILESC=CC(C#N)(COCC)C(=O)OCC
InChIInChI=1S/C10H15NO3/c1-4-10(7-11,8-13-5-2)9(12)14-6-3/h4H,1,5-6,8H2,2-3H3
InChIKeyQFUYVMKGXOMLGQ-UHFFFAOYSA-N
XLogP1.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 175005029
ethyl 2-chloro-2-hydroxybut-3-enoate
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CID 165466610
ethyl 2-fluoro-2-phosphanylbut-3-enoate
CID 126490595
ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
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CID 5381816
ethane-1,2-diol;ethene;ethoxyethane;ethyl 2,2,2-trichloroacetate
CID 173347819
1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate
CID 90962392
diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate
CID 102102771
ethyl 2-ethenyl-2,5,5-trimethylhexanoate
CID 102638995
ethyl 2-(ethylamino)-2-methylbut-3-enoate
CID 123159457

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate?
The IUPAC name of ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate (CID 175532698) is ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate.
What is the SMILES notation for ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate?
The canonical SMILES for ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate is C=CC(C#N)(COCC)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate?
The InChIKey is QFUYVMKGXOMLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-10(7-11,8-13-5-2)9(12)14-6-3/h4H,1,5-6,8H2,2-3H3.
What are the key properties of ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate?
ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate has a molecular weight of 197.23 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate is sourced from PubChem (CID 175532698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).