(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

C28H49NO — CID 6482029

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
SMILESCC1=C(CC/C(C)=C/CC/C=C(\C)CCCN(C)CCCC(C)C)C2(C)OC2CC1
InChIInChI=1S/C28H49NO/c1-22(2)12-10-20-29(7)21-11-15-23(3)13-8-9-14-24(4)16-18-26-25(5)17-19-27-28(26,6)30-27/h13-14,22,27H,8-12,15-21H2,1-7H3/b23-13+,24-14+
InChIKeyJIEIFHBVEWZBDH-RNIAWFEPSA-N
MW415.71 g/mol
LogP7.86
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

(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 (PubChem CID 6482029) has the molecular formula C28H49NO and a molecular weight of 415.71 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.

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
PubChem CID6482029
Molecular FormulaC28H49NO
Molecular Weight415.71 g/mol
Exact Mass415.38
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
SMILESCC1=C(CC/C(C)=C/CC/C=C(\C)CCCN(C)CCCC(C)C)C2(C)OC2CC1
InChIInChI=1S/C28H49NO/c1-22(2)12-10-20-29(7)21-11-15-23(3)13-8-9-14-24(4)16-18-26-25(5)17-19-27-28(26,6)30-27/h13-14,22,27H,8-12,15-21H2,1-7H3/b23-13+,24-14+
InChIKeyJIEIFHBVEWZBDH-RNIAWFEPSA-N
XLogP7.86
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.71
LogP ≤ 57.86
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

Amine oxide, [(4E,8E)-11-(1,3-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)-4,9-dimethyl-4,8-undecadienyl]methyl(4-methylpentyl)-
CID 6482030
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1-[3-[(2E)-3,5-dimethyltricosa-2,14,17-trien-5-yl]oxyheptyl]aziridine
CID 170128148
(Z)-N-butyl-N-methyl-8-(4-propyltridecan-3-yloxy)oct-6-en-1-amine
CID 170567409
4-[3-(4-Ethoxycyclohex-2-en-1-yl)propyl]-1-methylpiperidine
CID 170569337
2-[3-[(Z)-heptadec-8-enyl]-2-heptadecyl-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylethanamine
CID 172608284
(4E,8Z,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,8,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine
CID 10410513
(4E,8E,12E)-15-(3,3-dimethyloxiran-2-yl)-N,4,9,13-tetramethyl-N-(4-methylpentyl)pentadeca-4,8,12-trien-1-amine
CID 101656907

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?
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 (CID 6482029) 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.
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?
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 is CC1=C(CC/C(C)=C/CC/C=C(\C)CCCN(C)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?
The InChIKey is JIEIFHBVEWZBDH-RNIAWFEPSA-N. The full InChI is InChI=1S/C28H49NO/c1-22(2)12-10-20-29(7)21-11-15-23(3)13-8-9-14-24(4)16-18-26-25(5)17-19-27-28(26,6)30-27/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?
(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 has a molecular weight of 415.71 g/mol, XLogP of 7.86, 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 is sourced from PubChem (CID 6482029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).