methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate

C11H11N3O2 — CID 12662493

IUPACmethyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate
SMILESCOC(=O)CC(C)(C)C(C#N)=C(C#N)C#N
InChIInChI=1S/C11H11N3O2/c1-11(2,4-10(15)16-3)9(7-14)8(5-12)6-13/h4H2,1-3H3
InChIKeyYSKGHRGHUNPYHQ-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.44
Rot. Bonds3

About methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate

methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate (PubChem CID 12662493) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate
PubChem CID12662493
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate
SMILESCOC(=O)CC(C)(C)C(C#N)=C(C#N)C#N
InChIInChI=1S/C11H11N3O2/c1-11(2,4-10(15)16-3)9(7-14)8(5-12)6-13/h4H2,1-3H3
InChIKeyYSKGHRGHUNPYHQ-UHFFFAOYSA-N
XLogP1.44
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-4-cyano-3,3-dimethylbutanoate
CID 54380267
methyl 3-amino-3-chlorobutanoate
CID 174994558
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 3,3,4,4-tetramethylhex-5-ynoate
CID 123982611
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
methyl 3-methyl-3-nitrosobutanoate
CID 552574
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
methyl 3,3-diethoxybutanoate
CID 176648277
trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate
CID 125499499
1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate
CID 174946638
methyl 3-dodecyl-3-methylpentadecanoate
CID 175183210

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate?
The IUPAC name of methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate (CID 12662493) is methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate.
What is the SMILES notation for methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate?
The canonical SMILES for methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate is COC(=O)CC(C)(C)C(C#N)=C(C#N)C#N.
What is the InChIKey of methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate?
The InChIKey is YSKGHRGHUNPYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-11(2,4-10(15)16-3)9(7-14)8(5-12)6-13/h4H2,1-3H3.
What are the key properties of methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate?
methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate has a molecular weight of 217.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate is sourced from PubChem (CID 12662493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).