2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine

C28H57NO2 — CID 166673784

IUPAC2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine
SMILESCC(C)=CCCC(C)CCOC(C)(C)C(C)(C)CCCC(C)CCOC(C)(N)C(C)C
InChIInChI=1S/C28H57NO2/c1-22(2)14-12-15-24(5)17-20-30-27(9,10)26(7,8)19-13-16-25(6)18-21-31-28(11,29)23(3)4/h14,23-25H,12-13,15-21,29H2,1-11H3
InChIKeyZLVQIAFSHNXRTP-UHFFFAOYSA-N
MW439.77 g/mol
LogP8.12
Rot. Bonds17

About 2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine

2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine (PubChem CID 166673784) has the molecular formula C28H57NO2 and a molecular weight of 439.77 g/mol. Its IUPAC name is 2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine.

Molecular Properties

Compound Name2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine
PubChem CID166673784
Molecular FormulaC28H57NO2
Molecular Weight439.77 g/mol
Exact Mass439.44
IUPAC Name2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine
SMILESCC(C)=CCCC(C)CCOC(C)(C)C(C)(C)CCCC(C)CCOC(C)(N)C(C)C
InChIInChI=1S/C28H57NO2/c1-22(2)14-12-15-24(5)17-20-30-27(9,10)26(7,8)19-13-16-25(6)18-21-31-28(11,29)23(3)4/h14,23-25H,12-13,15-21,29H2,1-11H3
InChIKeyZLVQIAFSHNXRTP-UHFFFAOYSA-N
XLogP8.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine?
The IUPAC name of 2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine (CID 166673784) is 2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine.
What is the SMILES notation for 2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine?
The canonical SMILES for 2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine is CC(C)=CCCC(C)CCOC(C)(C)C(C)(C)CCCC(C)CCOC(C)(N)C(C)C.
What is the InChIKey of 2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine?
The InChIKey is ZLVQIAFSHNXRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO2/c1-22(2)14-12-15-24(5)17-20-30-27(9,10)26(7,8)19-13-16-25(6)18-21-31-28(11,29)23(3)4/h14,23-25H,12-13,15-21,29H2,1-11H3.
What are the key properties of 2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine?
2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine has a molecular weight of 439.77 g/mol, XLogP of 8.12, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethylnonoxy]-3-methylbutan-2-amine is sourced from PubChem (CID 166673784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).