[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate

C18H36O9 — CID 58205591

IUPAC[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate
SMILESCOC(C)COC(C)COC(C)COC(C)COC(=O)OCC(CO)CO
InChIInChI=1S/C18H36O9/c1-13(22-5)8-23-14(2)9-24-15(3)10-25-16(4)11-26-18(21)27-12-17(6-19)7-20/h13-17,19-20H,6-12H2,1-5H3
InChIKeyKLHVDBSNQCYMIC-UHFFFAOYSA-N
MW396.48 g/mol
LogP0.99
Rot. Bonds16

About [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate

[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate (PubChem CID 58205591) has the molecular formula C18H36O9 and a molecular weight of 396.48 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate
PubChem CID58205591
Molecular FormulaC18H36O9
Molecular Weight396.48 g/mol
Exact Mass396.24
IUPAC Name[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate
SMILESCOC(C)COC(C)COC(C)COC(C)COC(=O)OCC(CO)CO
InChIInChI=1S/C18H36O9/c1-13(22-5)8-23-14(2)9-24-15(3)10-25-16(4)11-26-18(21)27-12-17(6-19)7-20/h13-17,19-20H,6-12H2,1-5H3
InChIKeyKLHVDBSNQCYMIC-UHFFFAOYSA-N
XLogP0.99
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate (CID 58205591) is [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate is COC(C)COC(C)COC(C)COC(C)COC(=O)OCC(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate?
The InChIKey is KLHVDBSNQCYMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O9/c1-13(22-5)8-23-14(2)9-24-15(3)10-25-16(4)11-26-18(21)27-12-17(6-19)7-20/h13-17,19-20H,6-12H2,1-5H3.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate?
[3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate has a molecular weight of 396.48 g/mol, XLogP of 0.99, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)propyl] 2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propyl carbonate is sourced from PubChem (CID 58205591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).