ethyl 2-cyano-3,3-dimethylpent-4-ynoate

C10H13NO2 — CID 14985551

IUPACethyl 2-cyano-3,3-dimethylpent-4-ynoate
SMILESC#CC(C)(C)C(C#N)C(=O)OCC
InChIInChI=1S/C10H13NO2/c1-5-10(3,4)8(7-11)9(12)13-6-2/h1,8H,6H2,2-4H3
InChIKeyJBOXIYUKEZMXSP-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.35
Rot. Bonds3

About ethyl 2-cyano-3,3-dimethylpent-4-ynoate

ethyl 2-cyano-3,3-dimethylpent-4-ynoate (PubChem CID 14985551) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is ethyl 2-cyano-3,3-dimethylpent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-cyano-3,3-dimethylpent-4-ynoate
PubChem CID14985551
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameethyl 2-cyano-3,3-dimethylpent-4-ynoate
SMILESC#CC(C)(C)C(C#N)C(=O)OCC
InChIInChI=1S/C10H13NO2/c1-5-10(3,4)8(7-11)9(12)13-6-2/h1,8H,6H2,2-4H3
InChIKeyJBOXIYUKEZMXSP-UHFFFAOYSA-N
XLogP1.35
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3,3-dimethylpentanoate
CID 15446073
ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate
CID 154169016
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate
CID 57337338
[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
CID 6955332
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
ethyl 2-cyano-4-ethyl-3-oxohexanoate
CID 91117110
diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate
CID 170904307
ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
CID 18624151
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3,3-dimethylpent-4-ynoate?
The IUPAC name of ethyl 2-cyano-3,3-dimethylpent-4-ynoate (CID 14985551) is ethyl 2-cyano-3,3-dimethylpent-4-ynoate.
What is the SMILES notation for ethyl 2-cyano-3,3-dimethylpent-4-ynoate?
The canonical SMILES for ethyl 2-cyano-3,3-dimethylpent-4-ynoate is C#CC(C)(C)C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-3,3-dimethylpent-4-ynoate?
The InChIKey is JBOXIYUKEZMXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-5-10(3,4)8(7-11)9(12)13-6-2/h1,8H,6H2,2-4H3.
What are the key properties of ethyl 2-cyano-3,3-dimethylpent-4-ynoate?
ethyl 2-cyano-3,3-dimethylpent-4-ynoate has a molecular weight of 179.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3,3-dimethylpent-4-ynoate is sourced from PubChem (CID 14985551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).