(2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide

C17H28N2O2 — CID 44756509

IUPAC(2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide
SMILESCC(C)=CCC/C(C)=C/C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C17H28N2O2/c1-14(2)7-4-8-15(3)13-16(20)18-10-6-12-19-11-5-9-17(19)21/h7,13H,4-6,8-12H2,1-3H3,(H,18,20)/b15-13+
InChIKeyZCJUTEWJGWOIAT-FYWRMAATSA-N
MW292.42 g/mol
LogP2.81
Rot. Bonds8

About (2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide

(2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide (PubChem CID 44756509) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide
PubChem CID44756509
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide
SMILESCC(C)=CCC/C(C)=C/C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C17H28N2O2/c1-14(2)7-4-8-15(3)13-16(20)18-10-6-12-19-11-5-9-17(19)21/h7,13H,4-6,8-12H2,1-3H3,(H,18,20)/b15-13+
InChIKeyZCJUTEWJGWOIAT-FYWRMAATSA-N
XLogP2.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide?
The IUPAC name of (2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide (CID 44756509) is (2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide.
What is the SMILES notation for (2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide?
The canonical SMILES for (2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide is CC(C)=CCC/C(C)=C/C(=O)NCCCN1CCCC1=O.
What is the InChIKey of (2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide?
The InChIKey is ZCJUTEWJGWOIAT-FYWRMAATSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-14(2)7-4-8-15(3)13-16(20)18-10-6-12-19-11-5-9-17(19)21/h7,13H,4-6,8-12H2,1-3H3,(H,18,20)/b15-13+.
What are the key properties of (2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide?
(2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide has a molecular weight of 292.42 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]octa-2,6-dienamide is sourced from PubChem (CID 44756509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).