methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane

C23H48O9 — CID 162049907

IUPACmethane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane
SMILESC.C.CCC.CCC(COC(=O)OC(C)COC(C)=O)OC(C)(C)C(=O)OCC(C)OC
InChIInChI=1S/C18H32O9.C3H8.2CH4/c1-8-15(11-25-17(21)26-13(3)10-23-14(4)19)27-18(5,6)16(20)24-9-12(2)22-7;1-3-2;;/h12-13,15H,8-11H2,1-7H3;3H2,1-2H3;2*1H4
InChIKeyYYKIRJIXDRUQQJ-UHFFFAOYSA-N
MW468.63 g/mol
LogP4.93
Rot. Bonds12

About methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane

methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane (PubChem CID 162049907) has the molecular formula C23H48O9 and a molecular weight of 468.63 g/mol. Its IUPAC name is methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane.

Molecular Properties

Compound Namemethane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane
PubChem CID162049907
Molecular FormulaC23H48O9
Molecular Weight468.63 g/mol
Exact Mass468.33
IUPAC Namemethane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane
SMILESC.C.CCC.CCC(COC(=O)OC(C)COC(C)=O)OC(C)(C)C(=O)OCC(C)OC
InChIInChI=1S/C18H32O9.C3H8.2CH4/c1-8-15(11-25-17(21)26-13(3)10-23-14(4)19)27-18(5,6)16(20)24-9-12(2)22-7;1-3-2;;/h12-13,15H,8-11H2,1-7H3;3H2,1-2H3;2*1H4
InChIKeyYYKIRJIXDRUQQJ-UHFFFAOYSA-N
XLogP4.93
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane?
The IUPAC name of methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane (CID 162049907) is methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane.
What is the SMILES notation for methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane?
The canonical SMILES for methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane is C.C.CCC.CCC(COC(=O)OC(C)COC(C)=O)OC(C)(C)C(=O)OCC(C)OC.
What is the InChIKey of methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane?
The InChIKey is YYKIRJIXDRUQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O9.C3H8.2CH4/c1-8-15(11-25-17(21)26-13(3)10-23-14(4)19)27-18(5,6)16(20)24-9-12(2)22-7;1-3-2;;/h12-13,15H,8-11H2,1-7H3;3H2,1-2H3;2*1H4.
What are the key properties of methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane?
methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane has a molecular weight of 468.63 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methoxypropyl 2-[1-(1-acetyloxypropan-2-yloxycarbonyloxy)butan-2-yloxy]-2-methylpropanoate;propane is sourced from PubChem (CID 162049907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).