but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol

C21H44O8 — CID 90776173

IUPACbut-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol
SMILESC=CC(C)=O.CC.COCC(CO)(COC)COCC(COC)(COC)COC
InChIInChI=1S/C15H32O7.C4H6O.C2H6/c1-17-7-14(6-16,8-18-2)12-22-13-15(9-19-3,10-20-4)11-21-5;1-3-4(2)5;1-2/h16H,6-13H2,1-5H3;3H,1H2,2H3;1-2H3
InChIKeyVEGFZUJFAZNSDL-UHFFFAOYSA-N
MW424.58 g/mol
LogP1.99
Rot. Bonds16

About but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol

but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol (PubChem CID 90776173) has the molecular formula C21H44O8 and a molecular weight of 424.58 g/mol. Its IUPAC name is but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol.

Molecular Properties

Compound Namebut-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol
PubChem CID90776173
Molecular FormulaC21H44O8
Molecular Weight424.58 g/mol
Exact Mass424.30
IUPAC Namebut-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol
SMILESC=CC(C)=O.CC.COCC(CO)(COC)COCC(COC)(COC)COC
InChIInChI=1S/C15H32O7.C4H6O.C2H6/c1-17-7-14(6-16,8-18-2)12-22-13-15(9-19-3,10-20-4)11-21-5;1-3-4(2)5;1-2/h16H,6-13H2,1-5H3;3H,1H2,2H3;1-2H3
InChIKeyVEGFZUJFAZNSDL-UHFFFAOYSA-N
XLogP1.99
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

But-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;ethane
CID 90820063
But-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane
CID 167606243
2-[[3-Hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;pentakis(prop-2-en-1-one);pentakis(yttrium)
CID 170521841

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol?
The IUPAC name of but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol (CID 90776173) is but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol.
What is the SMILES notation for but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol?
The canonical SMILES for but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol is C=CC(C)=O.CC.COCC(CO)(COC)COCC(COC)(COC)COC.
What is the InChIKey of but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol?
The InChIKey is VEGFZUJFAZNSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O7.C4H6O.C2H6/c1-17-7-14(6-16,8-18-2)12-22-13-15(9-19-3,10-20-4)11-21-5;1-3-4(2)5;1-2/h16H,6-13H2,1-5H3;3H,1H2,2H3;1-2H3.
What are the key properties of but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol?
but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol has a molecular weight of 424.58 g/mol, XLogP of 1.99, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol is sourced from PubChem (CID 90776173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).