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

C28H55NO2 — CID 166673577

IUPAC1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine
SMILESCCC(N)OCCC(C)CCCC1(C)C(C)C1(C)OCCCCC(C)CCC=C(C)C
InChIInChI=1S/C28H55NO2/c1-9-26(29)30-21-18-24(5)17-13-19-27(7)25(6)28(27,8)31-20-11-10-15-23(4)16-12-14-22(2)3/h14,23-26H,9-13,15-21,29H2,1-8H3
InChIKeyFCAXNPYCOONKBF-UHFFFAOYSA-N
MW437.75 g/mol
LogP7.88
Rot. Bonds18

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

1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine (PubChem CID 166673577) has the molecular formula C28H55NO2 and a molecular weight of 437.75 g/mol. Its IUPAC name is 1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine.

Molecular Properties

Compound Name1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine
PubChem CID166673577
Molecular FormulaC28H55NO2
Molecular Weight437.75 g/mol
Exact Mass437.42
IUPAC Name1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine
SMILESCCC(N)OCCC(C)CCCC1(C)C(C)C1(C)OCCCCC(C)CCC=C(C)C
InChIInChI=1S/C28H55NO2/c1-9-26(29)30-21-18-24(5)17-13-19-27(7)25(6)28(27,8)31-20-11-10-15-23(4)16-12-14-22(2)3/h14,23-26H,9-13,15-21,29H2,1-8H3
InChIKeyFCAXNPYCOONKBF-UHFFFAOYSA-N
XLogP7.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
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 1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine?
The IUPAC name of 1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine (CID 166673577) is 1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine.
What is the SMILES notation for 1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine?
The canonical SMILES for 1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine is CCC(N)OCCC(C)CCCC1(C)C(C)C1(C)OCCCCC(C)CCC=C(C)C.
What is the InChIKey of 1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine?
The InChIKey is FCAXNPYCOONKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO2/c1-9-26(29)30-21-18-24(5)17-13-19-27(7)25(6)28(27,8)31-20-11-10-15-23(4)16-12-14-22(2)3/h14,23-26H,9-13,15-21,29H2,1-8H3.
What are the key properties of 1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine?
1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine has a molecular weight of 437.75 g/mol, XLogP of 7.88, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(5,9-dimethyldec-8-enoxy)-1,2,3-trimethylcyclopropyl]-3-methylhexoxy]propan-1-amine is sourced from PubChem (CID 166673577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).