prop-2-enyl 2-cyano-4-methylpentanoate

C10H15NO2 — CID 87429626

IUPACprop-2-enyl 2-cyano-4-methylpentanoate
SMILESC=CCOC(=O)C(C#N)CC(C)C
InChIInChI=1S/C10H15NO2/c1-4-5-13-10(12)9(7-11)6-8(2)3/h4,8-9H,1,5-6H2,2-3H3
InChIKeyAHBQSGHXPKHYCB-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.90
Rot. Bonds5

About prop-2-enyl 2-cyano-4-methylpentanoate

prop-2-enyl 2-cyano-4-methylpentanoate (PubChem CID 87429626) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-4-methylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-4-methylpentanoate
PubChem CID87429626
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameprop-2-enyl 2-cyano-4-methylpentanoate
SMILESC=CCOC(=O)C(C#N)CC(C)C
InChIInChI=1S/C10H15NO2/c1-4-5-13-10(12)9(7-11)6-8(2)3/h4,8-9H,1,5-6H2,2-3H3
InChIKeyAHBQSGHXPKHYCB-UHFFFAOYSA-N
XLogP1.90
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-4-methylpentanoate?
The IUPAC name of prop-2-enyl 2-cyano-4-methylpentanoate (CID 87429626) is prop-2-enyl 2-cyano-4-methylpentanoate.
What is the SMILES notation for prop-2-enyl 2-cyano-4-methylpentanoate?
The canonical SMILES for prop-2-enyl 2-cyano-4-methylpentanoate is C=CCOC(=O)C(C#N)CC(C)C.
What is the InChIKey of prop-2-enyl 2-cyano-4-methylpentanoate?
The InChIKey is AHBQSGHXPKHYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-5-13-10(12)9(7-11)6-8(2)3/h4,8-9H,1,5-6H2,2-3H3.
What are the key properties of prop-2-enyl 2-cyano-4-methylpentanoate?
prop-2-enyl 2-cyano-4-methylpentanoate has a molecular weight of 181.23 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-4-methylpentanoate is sourced from PubChem (CID 87429626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).