(4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide

C28H49NO2 — CID 6482030

IUPAC(4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide
SMILESCC1=C(CC/C(C)=C/CC/C=C(\C)CCC[N+](C)([O-])CCCC(C)C)C2(C)OC2CC1
InChIInChI=1S/C28H49NO2/c1-22(2)12-10-20-29(7,30)21-11-15-23(3)13-8-9-14-24(4)16-18-26-25(5)17-19-27-28(26,6)31-27/h13-14,22,27H,8-12,15-21H2,1-7H3/b23-13+,24-14+
InChIKeyYOOHAHHKZXCWFC-RNIAWFEPSA-N
MW431.71 g/mol
LogP7.87
Rot. Bonds14

About (4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide

(4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide (PubChem CID 6482030) has the molecular formula C28H49NO2 and a molecular weight of 431.71 g/mol. Its IUPAC name is (4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide.

Molecular Properties

Compound Name(4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide
PubChem CID6482030
Molecular FormulaC28H49NO2
Molecular Weight431.71 g/mol
Exact Mass431.38
IUPAC Name(4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide
SMILESCC1=C(CC/C(C)=C/CC/C=C(\C)CCC[N+](C)([O-])CCCC(C)C)C2(C)OC2CC1
InChIInChI=1S/C28H49NO2/c1-22(2)12-10-20-29(7,30)21-11-15-23(3)13-8-9-14-24(4)16-18-26-25(5)17-19-27-28(26,6)31-27/h13-14,22,27H,8-12,15-21H2,1-7H3/b23-13+,24-14+
InChIKeyYOOHAHHKZXCWFC-RNIAWFEPSA-N
XLogP7.87
TPSA35.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide?
The IUPAC name of (4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide (CID 6482030) is (4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide.
What is the SMILES notation for (4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide?
The canonical SMILES for (4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide is CC1=C(CC/C(C)=C/CC/C=C(\C)CCC[N+](C)([O-])CCCC(C)C)C2(C)OC2CC1.
What is the InChIKey of (4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide?
The InChIKey is YOOHAHHKZXCWFC-RNIAWFEPSA-N. The full InChI is InChI=1S/C28H49NO2/c1-22(2)12-10-20-29(7,30)21-11-15-23(3)13-8-9-14-24(4)16-18-26-25(5)17-19-27-28(26,6)31-27/h13-14,22,27H,8-12,15-21H2,1-7H3/b23-13+,24-14+.
What are the key properties of (4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide?
(4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide has a molecular weight of 431.71 g/mol, XLogP of 7.87, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-N,4,9-trimethyl-N-(4-methylpentyl)undeca-4,8-dien-1-amine oxide is sourced from PubChem (CID 6482030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).