butyl prop-2-enoate;undec-10-enenitrile

C18H31NO2 — CID 86725080

IUPACbutyl prop-2-enoate;undec-10-enenitrile
SMILESC=CC(=O)OCCCC.C=CCCCCCCCCC#N
InChIInChI=1S/C11H19N.C7H12O2/c1-2-3-4-5-6-7-8-9-10-11-12;1-3-5-6-9-7(8)4-2/h2H,1,3-10H2;4H,2-3,5-6H2,1H3
InChIKeyGEAOHCLHKFDPFD-UHFFFAOYSA-N
MW293.45 g/mol
LogP5.33
Rot. Bonds12

About butyl prop-2-enoate;undec-10-enenitrile

butyl prop-2-enoate;undec-10-enenitrile (PubChem CID 86725080) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is butyl prop-2-enoate;undec-10-enenitrile.

Molecular Properties

Compound Namebutyl prop-2-enoate;undec-10-enenitrile
PubChem CID86725080
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Namebutyl prop-2-enoate;undec-10-enenitrile
SMILESC=CC(=O)OCCCC.C=CCCCCCCCCC#N
InChIInChI=1S/C11H19N.C7H12O2/c1-2-3-4-5-6-7-8-9-10-11-12;1-3-5-6-9-7(8)4-2/h2H,1,3-10H2;4H,2-3,5-6H2,1H3
InChIKeyGEAOHCLHKFDPFD-UHFFFAOYSA-N
XLogP5.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.33
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enoic acid;undec-10-enenitrile
CID 118123784
butyl prop-2-enoate;2-methylprop-2-enenitrile
CID 87899645
decyl prop-2-enoate;prop-2-enenitrile
CID 18458407
butyl prop-2-enoate;formonitrile;prop-2-enenitrile
CID 174714541
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
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
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
[(Z)-dodec-7-enyl] prop-2-enoate
CID 171776211

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;undec-10-enenitrile?
The IUPAC name of butyl prop-2-enoate;undec-10-enenitrile (CID 86725080) is butyl prop-2-enoate;undec-10-enenitrile.
What is the SMILES notation for butyl prop-2-enoate;undec-10-enenitrile?
The canonical SMILES for butyl prop-2-enoate;undec-10-enenitrile is C=CC(=O)OCCCC.C=CCCCCCCCCC#N.
What is the InChIKey of butyl prop-2-enoate;undec-10-enenitrile?
The InChIKey is GEAOHCLHKFDPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N.C7H12O2/c1-2-3-4-5-6-7-8-9-10-11-12;1-3-5-6-9-7(8)4-2/h2H,1,3-10H2;4H,2-3,5-6H2,1H3.
What are the key properties of butyl prop-2-enoate;undec-10-enenitrile?
butyl prop-2-enoate;undec-10-enenitrile has a molecular weight of 293.45 g/mol, XLogP of 5.33, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;undec-10-enenitrile is sourced from PubChem (CID 86725080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).