1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one

C21H35NO — CID 6442886

IUPAC1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCCCCC1=O
InChIInChI=1S/C21H35NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)15-17-22-16-7-5-6-14-21(22)23/h10,12,15H,5-9,11,13-14,16-17H2,1-4H3/b19-12+,20-15+
InChIKeyIGLWKWHEKADLNX-IRVPIMSSSA-N
MW317.52 g/mol
LogP5.81
Rot. Bonds8

About 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one

1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one (PubChem CID 6442886) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one
PubChem CID6442886
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCCCCC1=O
InChIInChI=1S/C21H35NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)15-17-22-16-7-5-6-14-21(22)23/h10,12,15H,5-9,11,13-14,16-17H2,1-4H3/b19-12+,20-15+
InChIKeyIGLWKWHEKADLNX-IRVPIMSSSA-N
XLogP5.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.81
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,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one?
The IUPAC name of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one (CID 6442886) is 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one.
What is the SMILES notation for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one?
The canonical SMILES for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCCCCC1=O.
What is the InChIKey of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one?
The InChIKey is IGLWKWHEKADLNX-IRVPIMSSSA-N. The full InChI is InChI=1S/C21H35NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)15-17-22-16-7-5-6-14-21(22)23/h10,12,15H,5-9,11,13-14,16-17H2,1-4H3/b19-12+,20-15+.
What are the key properties of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one?
1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one has a molecular weight of 317.52 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]azepan-2-one is sourced from PubChem (CID 6442886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).