[6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate

C23H38O10 — CID 59648746

IUPAC[6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCC(COC)(COC)COC
InChIInChI=1S/C23H38O10/c1-17(12-18(2)24)21(26)31-11-9-7-8-10-20(25)33-19(3)22(27)32-16-23(13-28-4,14-29-5)15-30-6/h19H,1,7-16H2,2-6H3
InChIKeyZPPCQWPESHNQGD-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.03
Rot. Bonds19

About [6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate

[6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate (PubChem CID 59648746) has the molecular formula C23H38O10 and a molecular weight of 474.55 g/mol. Its IUPAC name is [6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate.

Molecular Properties

Compound Name[6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate
PubChem CID59648746
Molecular FormulaC23H38O10
Molecular Weight474.55 g/mol
Exact Mass474.25
IUPAC Name[6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCC(COC)(COC)COC
InChIInChI=1S/C23H38O10/c1-17(12-18(2)24)21(26)31-11-9-7-8-10-20(25)33-19(3)22(27)32-16-23(13-28-4,14-29-5)15-30-6/h19H,1,7-16H2,2-6H3
InChIKeyZPPCQWPESHNQGD-UHFFFAOYSA-N
XLogP2.03
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate?
The IUPAC name of [6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate (CID 59648746) is [6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate.
What is the SMILES notation for [6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate?
The canonical SMILES for [6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate is C=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCC(COC)(COC)COC.
What is the InChIKey of [6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate?
The InChIKey is ZPPCQWPESHNQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O10/c1-17(12-18(2)24)21(26)31-11-9-7-8-10-20(25)33-19(3)22(27)32-16-23(13-28-4,14-29-5)15-30-6/h19H,1,7-16H2,2-6H3.
What are the key properties of [6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate?
[6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate has a molecular weight of 474.55 g/mol, XLogP of 2.03, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate is sourced from PubChem (CID 59648746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).