5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate

C18H26N2O5 — CID 176555808

IUPAC5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate
SMILESC=C=C1C=CC(=O)N1CCCCCC.CN(OC=O)C(=O)CCC=O
InChIInChI=1S/C12H17NO.C6H9NO4/c1-3-5-6-7-10-13-11(4-2)8-9-12(13)14;1-7(11-5-9)6(10)3-2-4-8/h8-9H,2-3,5-7,10H2,1H3;4-5H,2-3H2,1H3
InChIKeyJSMTXCKUVCKJHI-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.15
Rot. Bonds10

About 5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate

5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate (PubChem CID 176555808) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate.

Molecular Properties

Compound Name5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate
PubChem CID176555808
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate
SMILESC=C=C1C=CC(=O)N1CCCCCC.CN(OC=O)C(=O)CCC=O
InChIInChI=1S/C12H17NO.C6H9NO4/c1-3-5-6-7-10-13-11(4-2)8-9-12(13)14;1-7(11-5-9)6(10)3-2-4-8/h8-9H,2-3,5-7,10H2,1H3;4-5H,2-3H2,1H3
InChIKeyJSMTXCKUVCKJHI-UHFFFAOYSA-N
XLogP2.15
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate?
The IUPAC name of 5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate (CID 176555808) is 5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate.
What is the SMILES notation for 5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate?
The canonical SMILES for 5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate is C=C=C1C=CC(=O)N1CCCCCC.CN(OC=O)C(=O)CCC=O.
What is the InChIKey of 5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate?
The InChIKey is JSMTXCKUVCKJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C6H9NO4/c1-3-5-6-7-10-13-11(4-2)8-9-12(13)14;1-7(11-5-9)6(10)3-2-4-8/h8-9H,2-3,5-7,10H2,1H3;4-5H,2-3H2,1H3.
What are the key properties of 5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate?
5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate has a molecular weight of 350.42 g/mol, XLogP of 2.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenylidene-1-hexylpyrrol-2-one;[methyl(4-oxobutanoyl)amino] formate is sourced from PubChem (CID 176555808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).