butyl prop-2-enoate;2-methylprop-2-enenitrile

C11H17NO2 — CID 87899645

IUPACbutyl prop-2-enoate;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C4H5N/c1-3-5-6-9-7(8)4-2;1-4(2)3-5/h4H,2-3,5-6H2,1H3;1H2,2H3
InChIKeyQESJNJIEOMXSBV-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.60
Rot. Bonds4

About butyl prop-2-enoate;2-methylprop-2-enenitrile

butyl prop-2-enoate;2-methylprop-2-enenitrile (PubChem CID 87899645) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is butyl prop-2-enoate;2-methylprop-2-enenitrile.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-methylprop-2-enenitrile
PubChem CID87899645
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namebutyl prop-2-enoate;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C4H5N/c1-3-5-6-9-7(8)4-2;1-4(2)3-5/h4H,2-3,5-6H2,1H3;1H2,2H3
InChIKeyQESJNJIEOMXSBV-UHFFFAOYSA-N
XLogP2.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

butyl prop-2-enoate;formonitrile;prop-2-enenitrile
CID 174714541
butan-2-one;butyl prop-2-enoate
CID 88737685
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
decyl prop-2-enoate;prop-2-enenitrile
CID 18458407
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
hexyl prop-2-enoate
CID 17259
pentatriacontyl prop-2-enoate
CID 141309454
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-methylprop-2-enenitrile?
The IUPAC name of butyl prop-2-enoate;2-methylprop-2-enenitrile (CID 87899645) is butyl prop-2-enoate;2-methylprop-2-enenitrile.
What is the SMILES notation for butyl prop-2-enoate;2-methylprop-2-enenitrile?
The canonical SMILES for butyl prop-2-enoate;2-methylprop-2-enenitrile is C=C(C)C#N.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;2-methylprop-2-enenitrile?
The InChIKey is QESJNJIEOMXSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C4H5N/c1-3-5-6-9-7(8)4-2;1-4(2)3-5/h4H,2-3,5-6H2,1H3;1H2,2H3.
What are the key properties of butyl prop-2-enoate;2-methylprop-2-enenitrile?
butyl prop-2-enoate;2-methylprop-2-enenitrile has a molecular weight of 195.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-methylprop-2-enenitrile is sourced from PubChem (CID 87899645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).