methyl 2-hydroxy-3-(oxan-4-yl)propanoate

C9H16O4 — CID 53302223

IUPACmethyl 2-hydroxy-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(O)CC1CCOCC1
InChIInChI=1S/C9H16O4/c1-12-9(11)8(10)6-7-2-4-13-5-3-7/h7-8,10H,2-6H2,1H3
InChIKeyYOTPEISICWRBNC-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.34
Rot. Bonds3

About methyl 2-hydroxy-3-(oxan-4-yl)propanoate

methyl 2-hydroxy-3-(oxan-4-yl)propanoate (PubChem CID 53302223) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(oxan-4-yl)propanoate
PubChem CID53302223
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 2-hydroxy-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(O)CC1CCOCC1
InChIInChI=1S/C9H16O4/c1-12-9(11)8(10)6-7-2-4-13-5-3-7/h7-8,10H,2-6H2,1H3
InChIKeyYOTPEISICWRBNC-UHFFFAOYSA-N
XLogP0.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(oxan-4-yl)propanoate?
The IUPAC name of methyl 2-hydroxy-3-(oxan-4-yl)propanoate (CID 53302223) is methyl 2-hydroxy-3-(oxan-4-yl)propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(oxan-4-yl)propanoate?
The canonical SMILES for methyl 2-hydroxy-3-(oxan-4-yl)propanoate is COC(=O)C(O)CC1CCOCC1.
What is the InChIKey of methyl 2-hydroxy-3-(oxan-4-yl)propanoate?
The InChIKey is YOTPEISICWRBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-12-9(11)8(10)6-7-2-4-13-5-3-7/h7-8,10H,2-6H2,1H3.
What are the key properties of methyl 2-hydroxy-3-(oxan-4-yl)propanoate?
methyl 2-hydroxy-3-(oxan-4-yl)propanoate has a molecular weight of 188.22 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 53302223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).