1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one

C26H43NO — CID 66601778

IUPAC1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN1CCCCCC1=O
InChIInChI=1S/C26H43NO/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)19-21-27-20-8-6-7-18-26(27)28/h12,14,16,19H,6-11,13,15,17-18,20-21H2,1-5H3/b23-14+,24-16+,25-19+
InChIKeyCEMMKPPUZSMGFQ-PHPAXXOYSA-N
MW385.64 g/mol
LogP7.53
Rot. Bonds11

About 1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one

1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one (PubChem CID 66601778) has the molecular formula C26H43NO and a molecular weight of 385.64 g/mol. Its IUPAC name is 1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one
PubChem CID66601778
Molecular FormulaC26H43NO
Molecular Weight385.64 g/mol
Exact Mass385.33
IUPAC Name1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN1CCCCCC1=O
InChIInChI=1S/C26H43NO/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)19-21-27-20-8-6-7-18-26(27)28/h12,14,16,19H,6-11,13,15,17-18,20-21H2,1-5H3/b23-14+,24-16+,25-19+
InChIKeyCEMMKPPUZSMGFQ-PHPAXXOYSA-N
XLogP7.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 57.53
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,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one?
The IUPAC name of 1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one (CID 66601778) is 1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one.
What is the SMILES notation for 1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one?
The canonical SMILES for 1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN1CCCCCC1=O.
What is the InChIKey of 1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one?
The InChIKey is CEMMKPPUZSMGFQ-PHPAXXOYSA-N. The full InChI is InChI=1S/C26H43NO/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)19-21-27-20-8-6-7-18-26(27)28/h12,14,16,19H,6-11,13,15,17-18,20-21H2,1-5H3/b23-14+,24-16+,25-19+.
What are the key properties of 1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one?
1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one has a molecular weight of 385.64 g/mol, XLogP of 7.53, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]azepan-2-one is sourced from PubChem (CID 66601778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).