(E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one

C25H47NO — CID 166842759

IUPAC(E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one
SMILESCC/C=C/C(=O)C(CCCCCC)(CCCCCC)N1CCCCCCC1
InChIInChI=1S/C25H47NO/c1-4-7-10-15-20-25(21-16-11-8-5-2,24(27)19-9-6-3)26-22-17-13-12-14-18-23-26/h9,19H,4-8,10-18,20-23H2,1-3H3/b19-9+
InChIKeyWTIKGTQVHHNORH-DJKKODMXSA-N
MW377.66 g/mol
LogP7.47
Rot. Bonds14

About (E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one

(E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one (PubChem CID 166842759) has the molecular formula C25H47NO and a molecular weight of 377.66 g/mol. Its IUPAC name is (E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one.

Molecular Properties

Compound Name(E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one
PubChem CID166842759
Molecular FormulaC25H47NO
Molecular Weight377.66 g/mol
Exact Mass377.37
IUPAC Name(E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one
SMILESCC/C=C/C(=O)C(CCCCCC)(CCCCCC)N1CCCCCCC1
InChIInChI=1S/C25H47NO/c1-4-7-10-15-20-25(21-16-11-8-5-2,24(27)19-9-6-3)26-22-17-13-12-14-18-23-26/h9,19H,4-8,10-18,20-23H2,1-3H3/b19-9+
InChIKeyWTIKGTQVHHNORH-DJKKODMXSA-N
XLogP7.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.66
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one?
The IUPAC name of (E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one (CID 166842759) is (E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one.
What is the SMILES notation for (E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one?
The canonical SMILES for (E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one is CC/C=C/C(=O)C(CCCCCC)(CCCCCC)N1CCCCCCC1.
What is the InChIKey of (E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one?
The InChIKey is WTIKGTQVHHNORH-DJKKODMXSA-N. The full InChI is InChI=1S/C25H47NO/c1-4-7-10-15-20-25(21-16-11-8-5-2,24(27)19-9-6-3)26-22-17-13-12-14-18-23-26/h9,19H,4-8,10-18,20-23H2,1-3H3/b19-9+.
What are the key properties of (E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one?
(E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one has a molecular weight of 377.66 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one is sourced from PubChem (CID 166842759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).