[4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate

C11H16O5 — CID 11401913

IUPAC[4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate
SMILESCOCC1=C(OC(C)=O)COCC1CC=O
InChIInChI=1S/C11H16O5/c1-8(13)16-11-7-15-5-9(3-4-12)10(11)6-14-2/h4,9H,3,5-7H2,1-2H3
InChIKeyRENANCJUWQLCSE-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.69
Rot. Bonds5

About [4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate

[4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate (PubChem CID 11401913) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate.

Molecular Properties

Compound Name[4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate
PubChem CID11401913
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate
SMILESCOCC1=C(OC(C)=O)COCC1CC=O
InChIInChI=1S/C11H16O5/c1-8(13)16-11-7-15-5-9(3-4-12)10(11)6-14-2/h4,9H,3,5-7H2,1-2H3
InChIKeyRENANCJUWQLCSE-UHFFFAOYSA-N
XLogP0.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-acetyloxy-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-4-carboxylate
CID 11299486
[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 11367618
[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate
CID 11149482
[(1Z)-2-methoxy-1-[4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 11333644

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate?
The IUPAC name of [4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate (CID 11401913) is [4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate.
What is the SMILES notation for [4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate?
The canonical SMILES for [4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate is COCC1=C(OC(C)=O)COCC1CC=O.
What is the InChIKey of [4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate?
The InChIKey is RENANCJUWQLCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-8(13)16-11-7-15-5-9(3-4-12)10(11)6-14-2/h4,9H,3,5-7H2,1-2H3.
What are the key properties of [4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate?
[4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate has a molecular weight of 228.24 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-5-yl] acetate is sourced from PubChem (CID 11401913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).