[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate

C17H28O8 — CID 59648744

IUPAC[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OC(C)C(=O)OCC(COC)(COC)COC
InChIInChI=1S/C17H28O8/c1-12(7-13(2)18)15(19)25-14(3)16(20)24-11-17(8-21-4,9-22-5)10-23-6/h14H,1,7-11H2,2-6H3
InChIKeyXZBANSRPIUMSQT-UHFFFAOYSA-N
MW360.40 g/mol
LogP0.92
Rot. Bonds13

About [1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate

[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate (PubChem CID 59648744) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is [1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate.

Molecular Properties

Compound Name[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate
PubChem CID59648744
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Name[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OC(C)C(=O)OCC(COC)(COC)COC
InChIInChI=1S/C17H28O8/c1-12(7-13(2)18)15(19)25-14(3)16(20)24-11-17(8-21-4,9-22-5)10-23-6/h14H,1,7-11H2,2-6H3
InChIKeyXZBANSRPIUMSQT-UHFFFAOYSA-N
XLogP0.92
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of [1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate?
The IUPAC name of [1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate (CID 59648744) is [1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate.
What is the SMILES notation for [1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate?
The canonical SMILES for [1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate is C=C(CC(C)=O)C(=O)OC(C)C(=O)OCC(COC)(COC)COC.
What is the InChIKey of [1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate?
The InChIKey is XZBANSRPIUMSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-12(7-13(2)18)15(19)25-14(3)16(20)24-11-17(8-21-4,9-22-5)10-23-6/h14H,1,7-11H2,2-6H3.
What are the key properties of [1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate?
[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate has a molecular weight of 360.40 g/mol, XLogP of 0.92, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate is sourced from PubChem (CID 59648744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).