2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine

C28H55NO2 — CID 166674115

IUPAC2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine
SMILESCC(C)=CCCC(C)CCCCOC1(C)C(C)C1(C)CCCC(C)CCOC(C)(C)N
InChIInChI=1S/C28H55NO2/c1-22(2)14-12-16-23(3)15-10-11-20-31-28(9)25(5)27(28,8)19-13-17-24(4)18-21-30-26(6,7)29/h14,23-25H,10-13,15-21,29H2,1-9H3
InChIKeyGKGGAIXAKPYNFG-UHFFFAOYSA-N
MW437.75 g/mol
LogP7.88
Rot. Bonds17

About 2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine

2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine (PubChem CID 166674115) has the molecular formula C28H55NO2 and a molecular weight of 437.75 g/mol. Its IUPAC name is 2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine.

Molecular Properties

Compound Name2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine
PubChem CID166674115
Molecular FormulaC28H55NO2
Molecular Weight437.75 g/mol
Exact Mass437.42
IUPAC Name2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine
SMILESCC(C)=CCCC(C)CCCCOC1(C)C(C)C1(C)CCCC(C)CCOC(C)(C)N
InChIInChI=1S/C28H55NO2/c1-22(2)14-12-16-23(3)15-10-11-20-31-28(9)25(5)27(28,8)19-13-17-24(4)18-21-30-26(6,7)29/h14,23-25H,10-13,15-21,29H2,1-9H3
InChIKeyGKGGAIXAKPYNFG-UHFFFAOYSA-N
XLogP7.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.75
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine?
The IUPAC name of 2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine (CID 166674115) is 2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine.
What is the SMILES notation for 2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine?
The canonical SMILES for 2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine is CC(C)=CCCC(C)CCCCOC1(C)C(C)C1(C)CCCC(C)CCOC(C)(C)N.
What is the InChIKey of 2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine?
The InChIKey is GKGGAIXAKPYNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO2/c1-22(2)14-12-16-23(3)15-10-11-20-31-28(9)25(5)27(28,8)19-13-17-24(4)18-21-30-26(6,7)29/h14,23-25H,10-13,15-21,29H2,1-9H3.
What are the key properties of 2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine?
2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine has a molecular weight of 437.75 g/mol, XLogP of 7.88, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-2-amine is sourced from PubChem (CID 166674115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).