[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate

C15H27NO4 — CID 123779722

IUPAC[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate
SMILESC=CCCC(OC)C(C)C(=O)OC(C(=O)NC)C(C)C
InChIInChI=1S/C15H27NO4/c1-7-8-9-12(19-6)11(4)15(18)20-13(10(2)3)14(17)16-5/h7,10-13H,1,8-9H2,2-6H3,(H,16,17)
InChIKeyWGSQDTUJSNKWPS-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.92
Rot. Bonds9

About [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate

[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate (PubChem CID 123779722) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate.

Molecular Properties

Compound Name[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate
PubChem CID123779722
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate
SMILESC=CCCC(OC)C(C)C(=O)OC(C(=O)NC)C(C)C
InChIInChI=1S/C15H27NO4/c1-7-8-9-12(19-6)11(4)15(18)20-13(10(2)3)14(17)16-5/h7,10-13H,1,8-9H2,2-6H3,(H,16,17)
InChIKeyWGSQDTUJSNKWPS-UHFFFAOYSA-N
XLogP1.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate with MolForge

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Related Compounds

5-methoxy-6-methylhept-1-ene
CID 23385176
methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate
CID 134251298
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
3-methoxyhept-6-en-2-one
CID 45085639
2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123523611
methyl 5-(methylamino)non-8-en-2-yl carbonate
CID 144632305
hex-5-en-2-yl 2-iodoacetate
CID 11065424
methyl 3-methylhept-6-enoate
CID 19865945
CID 102329939
CID 102329939
2-(hex-5-en-2-ylamino)-3-methoxypropanamide
CID 104584141
(4S)-4-amino-3-hydroxyoct-7-en-2-one
CID 148867411
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate?
The IUPAC name of [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate (CID 123779722) is [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate.
What is the SMILES notation for [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate?
The canonical SMILES for [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate is C=CCCC(OC)C(C)C(=O)OC(C(=O)NC)C(C)C.
What is the InChIKey of [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate?
The InChIKey is WGSQDTUJSNKWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-7-8-9-12(19-6)11(4)15(18)20-13(10(2)3)14(17)16-5/h7,10-13H,1,8-9H2,2-6H3,(H,16,17).
What are the key properties of [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate?
[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate has a molecular weight of 285.38 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 3-methoxy-2-methylhept-6-enoate is sourced from PubChem (CID 123779722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).