1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one

C16H33NO4 — CID 170278209

IUPAC1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one
SMILESCCC(=O)COC(C)(C)CCOC(C)(CC)CCNOC
InChIInChI=1S/C16H33NO4/c1-7-14(18)13-21-15(3,4)10-12-20-16(5,8-2)9-11-17-19-6/h17H,7-13H2,1-6H3
InChIKeyZCBKYLQTQCLHCN-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.88
Rot. Bonds13

About 1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one

1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one (PubChem CID 170278209) has the molecular formula C16H33NO4 and a molecular weight of 303.44 g/mol. Its IUPAC name is 1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one.

Molecular Properties

Compound Name1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one
PubChem CID170278209
Molecular FormulaC16H33NO4
Molecular Weight303.44 g/mol
Exact Mass303.24
IUPAC Name1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one
SMILESCCC(=O)COC(C)(C)CCOC(C)(CC)CCNOC
InChIInChI=1S/C16H33NO4/c1-7-14(18)13-21-15(3,4)10-12-20-16(5,8-2)9-11-17-19-6/h17H,7-13H2,1-6H3
InChIKeyZCBKYLQTQCLHCN-UHFFFAOYSA-N
XLogP2.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-methyl-1-[3-methyl-1-[2-(methylamino)ethoxy]pentan-3-yl]oxypentan-3-yl]oxypropan-2-one
CID 123506610
N,2-diethyl-2-methyl-4-(3-methyl-6-oxooctan-3-yl)oxybutanamide
CID 176948728
2-[4-(4-ethyl-2,4-dimethylhexan-2-yl)oxy-2-methylbutan-2-yl]oxyacetamide
CID 135208298
4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol
CID 123708983
2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid
CID 123941511
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
3-(3,3-dimethylpentoxy)-N-ethyl-3-methylpentan-1-amine
CID 177178732
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylhexan-1-amine
CID 90861062
5-ethoxy-N-[3-methyl-3-(3,3,4-trimethylpentoxy)pentyl]pentanamide
CID 170703404
tert-butyl N-[3-methyl-3-(3-methylbutoxy)pentyl]carbamate
CID 118409061
4-(1-methoxy-3-methylpentan-3-yl)oxy-2-methylbutan-2-amine
CID 142600828
2-[2-methyl-4-[2-methyl-1-[3-oxo-3-(pentylamino)propoxy]butan-2-yl]oxybutan-2-yl]oxyethylazanide;rubidium(1+)
CID 171639391

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one?
The IUPAC name of 1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one (CID 170278209) is 1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one.
What is the SMILES notation for 1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one?
The canonical SMILES for 1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one is CCC(=O)COC(C)(C)CCOC(C)(CC)CCNOC.
What is the InChIKey of 1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one?
The InChIKey is ZCBKYLQTQCLHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO4/c1-7-14(18)13-21-15(3,4)10-12-20-16(5,8-2)9-11-17-19-6/h17H,7-13H2,1-6H3.
What are the key properties of 1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one?
1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one has a molecular weight of 303.44 g/mol, XLogP of 2.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(methoxyamino)-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxybutan-2-one is sourced from PubChem (CID 170278209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).