acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane

C10H20O7 — CID 159117915

IUPACacetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane
SMILESCC(=O)O.CC1CO1.COC(=O)OC(C)CO
InChIInChI=1S/C5H10O4.C3H6O.C2H4O2/c1-4(3-6)9-5(7)8-2;1-3-2-4-3;1-2(3)4/h4,6H,3H2,1-2H3;3H,2H2,1H3;1H3,(H,3,4)
InChIKeyNKGMGFUMBNFYEQ-UHFFFAOYSA-N
MW252.26 g/mol
LogP0.65
Rot. Bonds2

About acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane

acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane (PubChem CID 159117915) has the molecular formula C10H20O7 and a molecular weight of 252.26 g/mol. Its IUPAC name is acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane.

Molecular Properties

Compound Nameacetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane
PubChem CID159117915
Molecular FormulaC10H20O7
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Nameacetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane
SMILESCC(=O)O.CC1CO1.COC(=O)OC(C)CO
InChIInChI=1S/C5H10O4.C3H6O.C2H4O2/c1-4(3-6)9-5(7)8-2;1-3-2-4-3;1-2(3)4/h4,6H,3H2,1-2H3;3H,2H2,1H3;1H3,(H,3,4)
InChIKeyNKGMGFUMBNFYEQ-UHFFFAOYSA-N
XLogP0.65
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane?
The IUPAC name of acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane (CID 159117915) is acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane.
What is the SMILES notation for acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane?
The canonical SMILES for acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane is CC(=O)O.CC1CO1.COC(=O)OC(C)CO.
What is the InChIKey of acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane?
The InChIKey is NKGMGFUMBNFYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4.C3H6O.C2H4O2/c1-4(3-6)9-5(7)8-2;1-3-2-4-3;1-2(3)4/h4,6H,3H2,1-2H3;3H,2H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane?
acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane has a molecular weight of 252.26 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-hydroxypropan-2-yl methyl carbonate;2-methyloxirane is sourced from PubChem (CID 159117915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).