1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one

C14H23NO — CID 24875474

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one
SMILESCC(C)=CCC/C(C)=C/CN1CCCC1=O
InChIInChI=1S/C14H23NO/c1-12(2)6-4-7-13(3)9-11-15-10-5-8-14(15)16/h6,9H,4-5,7-8,10-11H2,1-3H3/b13-9+
InChIKeyDDMJZLQOBAQUSV-UKTHLTGXSA-N
MW221.34 g/mol
LogP3.30
Rot. Bonds5

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one

1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one (PubChem CID 24875474) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one
PubChem CID24875474
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one
SMILESCC(C)=CCC/C(C)=C/CN1CCCC1=O
InChIInChI=1S/C14H23NO/c1-12(2)6-4-7-13(3)9-11-15-10-5-8-14(15)16/h6,9H,4-5,7-8,10-11H2,1-3H3/b13-9+
InChIKeyDDMJZLQOBAQUSV-UKTHLTGXSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one (CID 24875474) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one is CC(C)=CCC/C(C)=C/CN1CCCC1=O.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one?
The InChIKey is DDMJZLQOBAQUSV-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H23NO/c1-12(2)6-4-7-13(3)9-11-15-10-5-8-14(15)16/h6,9H,4-5,7-8,10-11H2,1-3H3/b13-9+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one has a molecular weight of 221.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-one is sourced from PubChem (CID 24875474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).