ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one

C25H53NO6 — CID 177178068

IUPACethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one
SMILESCC.CC.CC.CNC(COCCC(C)=O)(COCCC(C)=O)COCCC(=O)C(C)C
InChIInChI=1S/C19H35NO6.3C2H6/c1-15(2)18(23)8-11-26-14-19(20-5,12-24-9-6-16(3)21)13-25-10-7-17(4)22;3*1-2/h15,20H,6-14H2,1-5H3;3*1-2H3
InChIKeyDTFPCJPOYKYSAM-UHFFFAOYSA-N
MW463.70 g/mol
LogP4.65
Rot. Bonds17

About ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one

ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one (PubChem CID 177178068) has the molecular formula C25H53NO6 and a molecular weight of 463.70 g/mol. Its IUPAC name is ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one.

Molecular Properties

Compound Nameethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one
PubChem CID177178068
Molecular FormulaC25H53NO6
Molecular Weight463.70 g/mol
Exact Mass463.39
IUPAC Nameethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one
SMILESCC.CC.CC.CNC(COCCC(C)=O)(COCCC(C)=O)COCCC(=O)C(C)C
InChIInChI=1S/C19H35NO6.3C2H6/c1-15(2)18(23)8-11-26-14-19(20-5,12-24-9-6-16(3)21)13-25-10-7-17(4)22;3*1-2/h15,20H,6-14H2,1-5H3;3*1-2H3
InChIKeyDTFPCJPOYKYSAM-UHFFFAOYSA-N
XLogP4.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.70
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide
CID 178008588
N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxobutoxy)propan-2-yl]acetamide
CID 167221569
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide
CID 167408697
4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
4-[2-(propan-2-ylamino)ethoxy]butan-2-one
CID 147119973
ethane;2-methyl-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
CID 176578249
ethane;3-(2-ethoxy-2-methylpropoxy)-N-[1-(5-methyl-3-oxohexoxy)-2-[(4-methyl-3-oxopentoxy)methyl]-3-(3-oxobutoxy)propan-2-yl]butanamide;methanol
CID 178007529
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one
CID 163268696
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol
CID 171557290
4-methyl-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 176650799

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one?
The IUPAC name of ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one (CID 177178068) is ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one.
What is the SMILES notation for ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one?
The canonical SMILES for ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one is CC.CC.CC.CNC(COCCC(C)=O)(COCCC(C)=O)COCCC(=O)C(C)C.
What is the InChIKey of ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one?
The InChIKey is DTFPCJPOYKYSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO6.3C2H6/c1-15(2)18(23)8-11-26-14-19(20-5,12-24-9-6-16(3)21)13-25-10-7-17(4)22;3*1-2/h15,20H,6-14H2,1-5H3;3*1-2H3.
What are the key properties of ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one?
ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one has a molecular weight of 463.70 g/mol, XLogP of 4.65, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one is sourced from PubChem (CID 177178068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).