3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial

C16H28O7 — CID 90296487

IUPAC3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial
SMILESCOCC(COC)(COC)COCC(CC=O)(CC=O)CC=O
InChIInChI=1S/C16H28O7/c1-20-10-16(11-21-2,12-22-3)14-23-13-15(4-7-17,5-8-18)6-9-19/h7-9H,4-6,10-14H2,1-3H3
InChIKeyLWHGLOBBAVOISL-UHFFFAOYSA-N
MW332.39 g/mol
LogP0.68
Rot. Bonds16

About 3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial

3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial (PubChem CID 90296487) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial.

Molecular Properties

Compound Name3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial
PubChem CID90296487
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial
SMILESCOCC(COC)(COC)COCC(CC=O)(CC=O)CC=O
InChIInChI=1S/C16H28O7/c1-20-10-16(11-21-2,12-22-3)14-23-13-15(4-7-17,5-8-18)6-9-19/h7-9H,4-6,10-14H2,1-3H3
InChIKeyLWHGLOBBAVOISL-UHFFFAOYSA-N
XLogP0.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-[[3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol
CID 170224357
1,3-dimethoxy-2,2-bis(methoxymethyl)propane;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;1,3-dimethoxy-2-(methoxymethyl)propane
CID 158311699
2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 167106238
1,3-bis(2,3-dimethoxypropoxy)-2,2-bis(2,3-dimethoxypropoxymethyl)propane;1,3-dimethoxy-2,2-bis(methoxymethyl)propane;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;1,3-dimethoxy-2-[[3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;1-(2,3-dimethoxypropoxy)-2,3-dimethoxypropane;1,2,3-trimethoxypropane
CID 162042818
1-chloro-2-(chloromethyl)-3-methoxy-2-(2-methoxyethoxymethyl)propane
CID 19858274
3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanal
CID 169150505
1,5-dimethoxy-3-[[4-methoxy-2,2-bis(2-methoxyethyl)butoxy]methyl]-3-(2-methoxyethyl)pentane
CID 58757996
3-methoxy-2-(methoxymethyl)-2-methylpropanal
CID 89202050
3-[2,2-bis(2-carboxyethoxymethyl)-3-methoxypropoxy]propanoic acid;oxygen(2-);tungsten;hydroxide;hydrate
CID 75202539
ethane;1-ethoxy-2,2-bis(methoxymethyl)butane;vanadium
CID 144965251
4-ethoxy-3,3-dimethylbutanal
CID 115011601
[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
CID 86756333

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial?
The IUPAC name of 3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial (CID 90296487) is 3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial.
What is the SMILES notation for 3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial?
The canonical SMILES for 3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial is COCC(COC)(COC)COCC(CC=O)(CC=O)CC=O.
What is the InChIKey of 3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial?
The InChIKey is LWHGLOBBAVOISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O7/c1-20-10-16(11-21-2,12-22-3)14-23-13-15(4-7-17,5-8-18)6-9-19/h7-9H,4-6,10-14H2,1-3H3.
What are the key properties of 3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial?
3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial has a molecular weight of 332.39 g/mol, XLogP of 0.68, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-3-(2-oxoethyl)pentanedial is sourced from PubChem (CID 90296487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).