but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane

C21H44O8 — CID 167606243

IUPACbut-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane
SMILESC.C=CC(C)=O.COCC(COC)(COC)COCC(COC)(COC)COC
InChIInChI=1S/C16H34O7.C4H6O.CH4/c1-17-7-15(8-18-2,9-19-3)13-23-14-16(10-20-4,11-21-5)12-22-6;1-3-4(2)5;/h7-14H2,1-6H3;3H,1H2,2H3;1H4
InChIKeyKKPMYWFJNWCSMB-UHFFFAOYSA-N
MW424.58 g/mol
LogP2.25
Rot. Bonds17

About but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane

but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane (PubChem CID 167606243) has the molecular formula C21H44O8 and a molecular weight of 424.58 g/mol. Its IUPAC name is but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane.

Molecular Properties

Compound Namebut-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane
PubChem CID167606243
Molecular FormulaC21H44O8
Molecular Weight424.58 g/mol
Exact Mass424.30
IUPAC Namebut-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane
SMILESC.C=CC(C)=O.COCC(COC)(COC)COCC(COC)(COC)COC
InChIInChI=1S/C16H34O7.C4H6O.CH4/c1-17-7-15(8-18-2,9-19-3)13-23-14-16(10-20-4,11-21-5)12-22-6;1-3-4(2)5;/h7-14H2,1-6H3;3H,1H2,2H3;1H4
InChIKeyKKPMYWFJNWCSMB-UHFFFAOYSA-N
XLogP2.25
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-Oxobut-3-enoxy)-2,2-bis(2-oxobut-3-enoxymethyl)propoxy]but-3-en-2-one
CID 58975889
5-[3-(3-Oxopent-4-enoxy)-2,2-bis(3-oxopent-4-enoxymethyl)propoxy]pent-1-en-3-one
CID 59769057
But-3-en-2-one;ethane;3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol
CID 90776173
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;[2-methyl-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 91459552
Tris(but-3-en-2-one);1,2,3-tris(3-propoxypropoxy)propane
CID 91495812
1,3-Dimethoxy-2,2-bis(methoxymethyl)propane;methane;pent-1-en-3-one
CID 161016512

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane?
The IUPAC name of but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane (CID 167606243) is but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane.
What is the SMILES notation for but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane?
The canonical SMILES for but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane is C.C=CC(C)=O.COCC(COC)(COC)COCC(COC)(COC)COC.
What is the InChIKey of but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane?
The InChIKey is KKPMYWFJNWCSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O7.C4H6O.CH4/c1-17-7-15(8-18-2,9-19-3)13-23-14-16(10-20-4,11-21-5)12-22-6;1-3-4(2)5;/h7-14H2,1-6H3;3H,1H2,2H3;1H4.
What are the key properties of but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane?
but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane has a molecular weight of 424.58 g/mol, XLogP of 2.25, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;methane is sourced from PubChem (CID 167606243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).