1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane

C19H44O8 — CID 159503599

IUPAC1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane
SMILESC.CC(O)COCC(C)O.CC(O)COCC(C)OCC(C)O.CC1CO1
InChIInChI=1S/C9H20O4.C6H14O3.C3H6O.CH4/c1-7(10)4-12-6-9(3)13-5-8(2)11;1-5(7)3-9-4-6(2)8;1-3-2-4-3;/h7-11H,4-6H2,1-3H3;5-8H,3-4H2,1-2H3;3H,2H2,1H3;1H4
InChIKeyLZRWBAIXYRVFKQ-UHFFFAOYSA-N
MW400.55 g/mol
LogP0.98
Rot. Bonds11

About 1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane

1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane (PubChem CID 159503599) has the molecular formula C19H44O8 and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane.

Molecular Properties

Compound Name1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane
PubChem CID159503599
Molecular FormulaC19H44O8
Molecular Weight400.55 g/mol
Exact Mass400.30
IUPAC Name1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane
SMILESC.CC(O)COCC(C)O.CC(O)COCC(C)OCC(C)O.CC1CO1
InChIInChI=1S/C9H20O4.C6H14O3.C3H6O.CH4/c1-7(10)4-12-6-9(3)13-5-8(2)11;1-5(7)3-9-4-6(2)8;1-3-2-4-3;/h7-11H,4-6H2,1-3H3;5-8H,3-4H2,1-2H3;3H,2H2,1H3;1H4
InChIKeyLZRWBAIXYRVFKQ-UHFFFAOYSA-N
XLogP0.98
TPSA121.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane?
The IUPAC name of 1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane (CID 159503599) is 1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane.
What is the SMILES notation for 1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane?
The canonical SMILES for 1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane is C.CC(O)COCC(C)O.CC(O)COCC(C)OCC(C)O.CC1CO1.
What is the InChIKey of 1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane?
The InChIKey is LZRWBAIXYRVFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4.C6H14O3.C3H6O.CH4/c1-7(10)4-12-6-9(3)13-5-8(2)11;1-5(7)3-9-4-6(2)8;1-3-2-4-3;/h7-11H,4-6H2,1-3H3;5-8H,3-4H2,1-2H3;3H,2H2,1H3;1H4.
What are the key properties of 1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane?
1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane has a molecular weight of 400.55 g/mol, XLogP of 0.98, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropoxy)propan-2-ol;1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol;methane;2-methyloxirane is sourced from PubChem (CID 159503599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).