pent-4-enyl 2-cyanoacetate

C8H11NO2 — CID 12029471

IUPACpent-4-enyl 2-cyanoacetate
SMILESC=CCCCOC(=O)CC#N
InChIInChI=1S/C8H11NO2/c1-2-3-4-7-11-8(10)5-6-9/h2H,1,3-5,7H2
InChIKeyJHMMHINJIMTXFH-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.41
Rot. Bonds5

About pent-4-enyl 2-cyanoacetate

pent-4-enyl 2-cyanoacetate (PubChem CID 12029471) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is pent-4-enyl 2-cyanoacetate.

Molecular Properties

Compound Namepent-4-enyl 2-cyanoacetate
PubChem CID12029471
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namepent-4-enyl 2-cyanoacetate
SMILESC=CCCCOC(=O)CC#N
InChIInChI=1S/C8H11NO2/c1-2-3-4-7-11-8(10)5-6-9/h2H,1,3-5,7H2
InChIKeyJHMMHINJIMTXFH-UHFFFAOYSA-N
XLogP1.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.41
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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Related Compounds

pent-4-enyl pent-4-enoate
CID 86018729
bis(pent-4-enyl) decanedioate
CID 91694638
ethyl 4-(2-cyanoacetyl)oxybutanoate
CID 87389703
2-(2-prop-2-enoyloxyethoxy)ethyl 2-cyanoacetate
CID 156542048
pent-4-enyl 2,2-dibromoacetate
CID 527599
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
5-O-pent-4-enyl 1-O-propyl pentanedioate
CID 91706414
pent-4-enyl 3-chlorobutanoate
CID 527693
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate
CID 174353927
3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate
CID 123682968
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 2-cyanoacetate?
The IUPAC name of pent-4-enyl 2-cyanoacetate (CID 12029471) is pent-4-enyl 2-cyanoacetate.
What is the SMILES notation for pent-4-enyl 2-cyanoacetate?
The canonical SMILES for pent-4-enyl 2-cyanoacetate is C=CCCCOC(=O)CC#N.
What is the InChIKey of pent-4-enyl 2-cyanoacetate?
The InChIKey is JHMMHINJIMTXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-3-4-7-11-8(10)5-6-9/h2H,1,3-5,7H2.
What are the key properties of pent-4-enyl 2-cyanoacetate?
pent-4-enyl 2-cyanoacetate has a molecular weight of 153.18 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2-cyanoacetate is sourced from PubChem (CID 12029471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).