5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine

C28H61NO3 — CID 158987008

IUPAC5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine
SMILESCC(C)CCC(CNC(C)C)COC(C)C.CC(C)CCC(COC(C)C)COC(C)C
InChIInChI=1S/C14H31NO.C14H30O2/c2*1-11(2)7-8-14(9-15-12(3)4)10-16-13(5)6/h11-15H,7-10H2,1-6H3;11-14H,7-10H2,1-6H3
InChIKeyJPRQURKECFXTFQ-UHFFFAOYSA-N
MW459.80 g/mol
LogP7.35
Rot. Bonds18

About 5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine

5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine (PubChem CID 158987008) has the molecular formula C28H61NO3 and a molecular weight of 459.80 g/mol. Its IUPAC name is 5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine.

Molecular Properties

Compound Name5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine
PubChem CID158987008
Molecular FormulaC28H61NO3
Molecular Weight459.80 g/mol
Exact Mass459.47
IUPAC Name5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine
SMILESCC(C)CCC(CNC(C)C)COC(C)C.CC(C)CCC(COC(C)C)COC(C)C
InChIInChI=1S/C14H31NO.C14H30O2/c2*1-11(2)7-8-14(9-15-12(3)4)10-16-13(5)6/h11-15H,7-10H2,1-6H3;11-14H,7-10H2,1-6H3
InChIKeyJPRQURKECFXTFQ-UHFFFAOYSA-N
XLogP7.35
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.80
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine?
The IUPAC name of 5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine (CID 158987008) is 5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine.
What is the SMILES notation for 5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine?
The canonical SMILES for 5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine is CC(C)CCC(CNC(C)C)COC(C)C.CC(C)CCC(COC(C)C)COC(C)C.
What is the InChIKey of 5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine?
The InChIKey is JPRQURKECFXTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO.C14H30O2/c2*1-11(2)7-8-14(9-15-12(3)4)10-16-13(5)6/h11-15H,7-10H2,1-6H3;11-14H,7-10H2,1-6H3.
What are the key properties of 5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine?
5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine has a molecular weight of 459.80 g/mol, XLogP of 7.35, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-propan-2-yloxy-2-(propan-2-yloxymethyl)hexane;5-methyl-N-propan-2-yl-2-(propan-2-yloxymethyl)hexan-1-amine is sourced from PubChem (CID 158987008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).