(3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one

C15H23NO — CID 102526052

IUPAC(3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one
SMILESC/C1=C\CC(C)(C)/C=C/C(=O)N/C(C)=C/CC1
InChIInChI=1S/C15H23NO/c1-12-6-5-7-13(2)16-14(17)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3,(H,16,17)/b11-9+,12-8+,13-7+
InChIKeyYMIPTTDIJCZDAB-SKTNYSRSSA-N
MW233.35 g/mol
LogP3.72
Rot. Bonds

About (3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one

(3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one (PubChem CID 102526052) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is (3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one.

Molecular Properties

Compound Name(3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one
PubChem CID102526052
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name(3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one
SMILESC/C1=C\CC(C)(C)/C=C/C(=O)N/C(C)=C/CC1
InChIInChI=1S/C15H23NO/c1-12-6-5-7-13(2)16-14(17)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3,(H,16,17)/b11-9+,12-8+,13-7+
InChIKeyYMIPTTDIJCZDAB-SKTNYSRSSA-N
XLogP3.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
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 (3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one?
The IUPAC name of (3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one (CID 102526052) is (3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one.
What is the SMILES notation for (3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one?
The canonical SMILES for (3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one is C/C1=C\CC(C)(C)/C=C/C(=O)N/C(C)=C/CC1.
What is the InChIKey of (3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one?
The InChIKey is YMIPTTDIJCZDAB-SKTNYSRSSA-N. The full InChI is InChI=1S/C15H23NO/c1-12-6-5-7-13(2)16-14(17)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3,(H,16,17)/b11-9+,12-8+,13-7+.
What are the key properties of (3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one?
(3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one has a molecular weight of 233.35 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one is sourced from PubChem (CID 102526052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).