butyl prop-2-enoate;formonitrile;prop-2-enenitrile

C11H16N2O2 — CID 174714541

IUPACbutyl prop-2-enoate;formonitrile;prop-2-enenitrile
SMILESC#N.C=CC#N.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C3H3N.CHN/c1-3-5-6-9-7(8)4-2;1-2-3-4;1-2/h4H,2-3,5-6H2,1H3;2H,1H2;1H
InChIKeyQOAUCPCNHOEZQH-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.35
Rot. Bonds4

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

butyl prop-2-enoate;formonitrile;prop-2-enenitrile (PubChem CID 174714541) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is butyl prop-2-enoate;formonitrile;prop-2-enenitrile.

Molecular Properties

Compound Namebutyl prop-2-enoate;formonitrile;prop-2-enenitrile
PubChem CID174714541
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Namebutyl prop-2-enoate;formonitrile;prop-2-enenitrile
SMILESC#N.C=CC#N.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C3H3N.CHN/c1-3-5-6-9-7(8)4-2;1-2-3-4;1-2/h4H,2-3,5-6H2,1H3;2H,1H2;1H
InChIKeyQOAUCPCNHOEZQH-UHFFFAOYSA-N
XLogP2.35
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

decyl prop-2-enoate;prop-2-enenitrile
CID 18458407
butyl prop-2-enoate;2-methylprop-2-enenitrile
CID 87899645
butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile
CID 174943123
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butan-2-one;butyl prop-2-enoate
CID 88737685
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;formonitrile;prop-2-enenitrile?
The IUPAC name of butyl prop-2-enoate;formonitrile;prop-2-enenitrile (CID 174714541) is butyl prop-2-enoate;formonitrile;prop-2-enenitrile.
What is the SMILES notation for butyl prop-2-enoate;formonitrile;prop-2-enenitrile?
The canonical SMILES for butyl prop-2-enoate;formonitrile;prop-2-enenitrile is C#N.C=CC#N.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;formonitrile;prop-2-enenitrile?
The InChIKey is QOAUCPCNHOEZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C3H3N.CHN/c1-3-5-6-9-7(8)4-2;1-2-3-4;1-2/h4H,2-3,5-6H2,1H3;2H,1H2;1H.
What are the key properties of butyl prop-2-enoate;formonitrile;prop-2-enenitrile?
butyl prop-2-enoate;formonitrile;prop-2-enenitrile has a molecular weight of 208.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;formonitrile;prop-2-enenitrile is sourced from PubChem (CID 174714541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).