1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one

C25H47NO8 — CID 160681091

IUPAC1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one
SMILESC=C(O)CCC(NC)C(C)=O.CCC(CCC(C)=O)C(=O)O.CCCCOCCOCC(C)=O
InChIInChI=1S/C9H18O3.C8H15NO2.C8H14O3/c1-3-4-5-11-6-7-12-8-9(2)10;1-6(10)4-5-8(9-3)7(2)11;1-3-7(8(10)11)5-4-6(2)9/h3-8H2,1-2H3;8-10H,1,4-5H2,2-3H3;7H,3-5H2,1-2H3,(H,10,11)
InChIKeyRODPPOGXRUZITI-UHFFFAOYSA-N
MW489.65 g/mol
LogP3.89
Rot. Bonds18

About 1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one

1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one (PubChem CID 160681091) has the molecular formula C25H47NO8 and a molecular weight of 489.65 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one.

Molecular Properties

Compound Name1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one
PubChem CID160681091
Molecular FormulaC25H47NO8
Molecular Weight489.65 g/mol
Exact Mass489.33
IUPAC Name1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one
SMILESC=C(O)CCC(NC)C(C)=O.CCC(CCC(C)=O)C(=O)O.CCCCOCCOCC(C)=O
InChIInChI=1S/C9H18O3.C8H15NO2.C8H14O3/c1-3-4-5-11-6-7-12-8-9(2)10;1-6(10)4-5-8(9-3)7(2)11;1-3-7(8(10)11)5-4-6(2)9/h3-8H2,1-2H3;8-10H,1,4-5H2,2-3H3;7H,3-5H2,1-2H3,(H,10,11)
InChIKeyRODPPOGXRUZITI-UHFFFAOYSA-N
XLogP3.89
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 58339043
2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid
CID 158031522
(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid
CID 159320628
2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 145263476
(3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione
CID 161095635
2-(methylamino)-4-pentoxybutanoic acid
CID 63034607
(2R)-3-butoxy-2-(methylamino)propanoic acid
CID 89283521
3-butyl-6-hydroxyhept-6-en-2-one
CID 142382833
2-(hydroxymethylamino)-5-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 123369218
ethane;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propan-2-one
CID 155740359
2-methyl-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130331562
2-(2-butoxyethylamino)butanoic acid
CID 64667576

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one?
The IUPAC name of 1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one (CID 160681091) is 1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one.
What is the SMILES notation for 1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one?
The canonical SMILES for 1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one is C=C(O)CCC(NC)C(C)=O.CCC(CCC(C)=O)C(=O)O.CCCCOCCOCC(C)=O.
What is the InChIKey of 1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one?
The InChIKey is RODPPOGXRUZITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3.C8H15NO2.C8H14O3/c1-3-4-5-11-6-7-12-8-9(2)10;1-6(10)4-5-8(9-3)7(2)11;1-3-7(8(10)11)5-4-6(2)9/h3-8H2,1-2H3;8-10H,1,4-5H2,2-3H3;7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one?
1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one has a molecular weight of 489.65 g/mol, XLogP of 3.89, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one is sourced from PubChem (CID 160681091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).