2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide

C26H56N2O3 — CID 170704995

IUPAC2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide
SMILESCC(C)NC(CNC=O)C(C)C.COC(C)(C)CC(C)OC(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C17H36O2.C9H20N2O/c1-13(12-15(5,6)18-11)19-17(9,10)16(7,8)14(2,3)4;1-7(2)9(5-10-6-12)11-8(3)4/h13H,12H2,1-11H3;6-9,11H,5H2,1-4H3,(H,10,12)
InChIKeyNXROQLALBCFQIQ-UHFFFAOYSA-N
MW444.75 g/mol
LogP5.81
Rot. Bonds12

About 2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide

2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide (PubChem CID 170704995) has the molecular formula C26H56N2O3 and a molecular weight of 444.75 g/mol. Its IUPAC name is 2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide.

Molecular Properties

Compound Name2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide
PubChem CID170704995
Molecular FormulaC26H56N2O3
Molecular Weight444.75 g/mol
Exact Mass444.43
IUPAC Name2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide
SMILESCC(C)NC(CNC=O)C(C)C.COC(C)(C)CC(C)OC(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C17H36O2.C9H20N2O/c1-13(12-15(5,6)18-11)19-17(9,10)16(7,8)14(2,3)4;1-7(2)9(5-10-6-12)11-8(3)4/h13H,12H2,1-11H3;6-9,11H,5H2,1-4H3,(H,10,12)
InChIKeyNXROQLALBCFQIQ-UHFFFAOYSA-N
XLogP5.81
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;N-(2-ethylbutyl)formamide;2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane
CID 176986726
N-[3-methyl-2-(propan-2-ylamino)butyl]formamide
CID 170704985
N-[3-methyl-2-(propan-2-ylamino)butyl]formamide;2,2,3-trimethylbutane;yttrium
CID 176986658
N-[3-methyl-2-(methylamino)butyl]formamide
CID 170705034
1-ethoxy-3-methyl-N-propan-2-ylbutan-2-amine
CID 103845943
5-methoxy-2,5-dimethyl-N-propylhexan-3-amine
CID 103024809
N-(2,3-dimethyl-4-oxobutyl)formamide
CID 174582773
(2S)-3-methyl-N-propan-2-yl-1-propan-2-yloxybutan-2-amine
CID 101182979
3-methoxy-3-methyl-N-propan-2-ylbutanamide
CID 103020990
N-(4-methoxy-2-methylbutyl)formamide
CID 91122116
N-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl]formamide
CID 142007053
methyl 4-methoxy-2,4-dimethylpentanoate
CID 22982800

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide?
The IUPAC name of 2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide (CID 170704995) is 2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide.
What is the SMILES notation for 2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide?
The canonical SMILES for 2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide is CC(C)NC(CNC=O)C(C)C.COC(C)(C)CC(C)OC(C)(C)C(C)(C)C(C)(C)C.
What is the InChIKey of 2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide?
The InChIKey is NXROQLALBCFQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2.C9H20N2O/c1-13(12-15(5,6)18-11)19-17(9,10)16(7,8)14(2,3)4;1-7(2)9(5-10-6-12)11-8(3)4/h13H,12H2,1-11H3;6-9,11H,5H2,1-4H3,(H,10,12).
What are the key properties of 2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide?
2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide has a molecular weight of 444.75 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-4-methylpentan-2-yl)oxy-2,3,3,4,4-pentamethylpentane;N-[3-methyl-2-(propan-2-ylamino)butyl]formamide is sourced from PubChem (CID 170704995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).