2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate

C13H21NO2 — CID 89013935

IUPAC2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate
SMILESCC(C)=CC(C(=O)OCCC#N)C(C)(C)C
InChIInChI=1S/C13H21NO2/c1-10(2)9-11(13(3,4)5)12(15)16-8-6-7-14/h9,11H,6,8H2,1-5H3
InChIKeyRBDWKVMIHUYSFH-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.07
Rot. Bonds4

About 2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate

2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate (PubChem CID 89013935) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate.

Molecular Properties

Compound Name2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate
PubChem CID89013935
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate
SMILESCC(C)=CC(C(=O)OCCC#N)C(C)(C)C
InChIInChI=1S/C13H21NO2/c1-10(2)9-11(13(3,4)5)12(15)16-8-6-7-14/h9,11H,6,8H2,1-5H3
InChIKeyRBDWKVMIHUYSFH-UHFFFAOYSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate?
The IUPAC name of 2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate (CID 89013935) is 2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate.
What is the SMILES notation for 2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate?
The canonical SMILES for 2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate is CC(C)=CC(C(=O)OCCC#N)C(C)(C)C.
What is the InChIKey of 2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate?
The InChIKey is RBDWKVMIHUYSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10(2)9-11(13(3,4)5)12(15)16-8-6-7-14/h9,11H,6,8H2,1-5H3.
What are the key properties of 2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate?
2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate has a molecular weight of 223.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-tert-butyl-4-methylpent-3-enoate is sourced from PubChem (CID 89013935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).