2-methylpropyl 2-cyano-3-ethoxybut-2-enoate

C11H17NO3 — CID 71429402

IUPAC2-methylpropyl 2-cyano-3-ethoxybut-2-enoate
SMILESCCOC(C)=C(C#N)C(=O)OCC(C)C
InChIInChI=1S/C11H17NO3/c1-5-14-9(4)10(6-12)11(13)15-7-8(2)3/h8H,5,7H2,1-4H3
InChIKeyPDULOIDUXVWJJQ-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.02
Rot. Bonds5

About 2-methylpropyl 2-cyano-3-ethoxybut-2-enoate

2-methylpropyl 2-cyano-3-ethoxybut-2-enoate (PubChem CID 71429402) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-methylpropyl 2-cyano-3-ethoxybut-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 2-cyano-3-ethoxybut-2-enoate
PubChem CID71429402
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-methylpropyl 2-cyano-3-ethoxybut-2-enoate
SMILESCCOC(C)=C(C#N)C(=O)OCC(C)C
InChIInChI=1S/C11H17NO3/c1-5-14-9(4)10(6-12)11(13)15-7-8(2)3/h8H,5,7H2,1-4H3
InChIKeyPDULOIDUXVWJJQ-UHFFFAOYSA-N
XLogP2.02
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate
CID 54718914
ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate
CID 54718912
CID 159853173
CID 159853173
2-methylpropyl acetate;hydrate
CID 86585368
sodium;ethyl (Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate;hydride
CID 175011945
ethyl (E)-3-azido-2-cyanobut-2-enoate
CID 134876044
2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate
CID 161002786
2-methylpropyl 2-cyanopropanoate
CID 53424522
ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
CID 169440147

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-cyano-3-ethoxybut-2-enoate?
The IUPAC name of 2-methylpropyl 2-cyano-3-ethoxybut-2-enoate (CID 71429402) is 2-methylpropyl 2-cyano-3-ethoxybut-2-enoate.
What is the SMILES notation for 2-methylpropyl 2-cyano-3-ethoxybut-2-enoate?
The canonical SMILES for 2-methylpropyl 2-cyano-3-ethoxybut-2-enoate is CCOC(C)=C(C#N)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-cyano-3-ethoxybut-2-enoate?
The InChIKey is PDULOIDUXVWJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-14-9(4)10(6-12)11(13)15-7-8(2)3/h8H,5,7H2,1-4H3.
What are the key properties of 2-methylpropyl 2-cyano-3-ethoxybut-2-enoate?
2-methylpropyl 2-cyano-3-ethoxybut-2-enoate has a molecular weight of 211.26 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-cyano-3-ethoxybut-2-enoate is sourced from PubChem (CID 71429402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).