2-methoxyethyl 2-cyano-3-methylbut-2-enoate

C9H13NO3 — CID 54054745

IUPAC2-methoxyethyl 2-cyano-3-methylbut-2-enoate
SMILESCOCCOC(=O)C(C#N)=C(C)C
InChIInChI=1S/C9H13NO3/c1-7(2)8(6-10)9(11)13-5-4-12-3/h4-5H2,1-3H3
InChIKeyLVLMKFDJMVAZTI-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.04
Rot. Bonds4

About 2-methoxyethyl 2-cyano-3-methylbut-2-enoate

2-methoxyethyl 2-cyano-3-methylbut-2-enoate (PubChem CID 54054745) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-methoxyethyl 2-cyano-3-methylbut-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl 2-cyano-3-methylbut-2-enoate
PubChem CID54054745
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-methoxyethyl 2-cyano-3-methylbut-2-enoate
SMILESCOCCOC(=O)C(C#N)=C(C)C
InChIInChI=1S/C9H13NO3/c1-7(2)8(6-10)9(11)13-5-4-12-3/h4-5H2,1-3H3
InChIKeyLVLMKFDJMVAZTI-UHFFFAOYSA-N
XLogP1.04
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

benzyl 2-cyano-3-methylbut-2-enoate
CID 58322046
2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate
CID 163650725
octyl (Z)-2-cyano-3-hydroxybut-2-enoate
CID 88862683
bis[2-(2-methoxyethoxy)ethyl] (Z)-2,3-dimethylbut-2-enedioate
CID 58362019
3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate
CID 175378092
2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate
CID 154947649
bis(2-methoxyethyl) (E)-2,3-dibromobut-2-enedioate
CID 11811204
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
[(2R,3S,4S,5R)-1,6-diacetyloxy-5-(2-cyano-3-methylbut-2-enoyl)oxy-3,4-dihydroxyhexan-2-yl] 2-cyano-3-methylbut-2-enoate
CID 163177711
[1,6-diacetyloxy-5-(2-cyano-3-methylbut-2-enoyl)oxy-3,4-dihydroxyhexan-2-yl] 2-cyano-3-methylbut-2-enoate
CID 163177710
ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate
CID 138528746
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22918033

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-cyano-3-methylbut-2-enoate?
The IUPAC name of 2-methoxyethyl 2-cyano-3-methylbut-2-enoate (CID 54054745) is 2-methoxyethyl 2-cyano-3-methylbut-2-enoate.
What is the SMILES notation for 2-methoxyethyl 2-cyano-3-methylbut-2-enoate?
The canonical SMILES for 2-methoxyethyl 2-cyano-3-methylbut-2-enoate is COCCOC(=O)C(C#N)=C(C)C.
What is the InChIKey of 2-methoxyethyl 2-cyano-3-methylbut-2-enoate?
The InChIKey is LVLMKFDJMVAZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7(2)8(6-10)9(11)13-5-4-12-3/h4-5H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-cyano-3-methylbut-2-enoate?
2-methoxyethyl 2-cyano-3-methylbut-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-cyano-3-methylbut-2-enoate is sourced from PubChem (CID 54054745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).