[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate

C11H18O5 — CID 170416752

IUPAC[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate
SMILESCOCC1CCC(COC(=O)CC(C)=O)O1
InChIInChI=1S/C11H18O5/c1-8(12)5-11(13)15-7-10-4-3-9(16-10)6-14-2/h9-10H,3-7H2,1-2H3
InChIKeyVYTFLUFBMRRIQW-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.70
Rot. Bonds6

About [5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate

[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate (PubChem CID 170416752) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is [5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate.

Molecular Properties

Compound Name[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate
PubChem CID170416752
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate
SMILESCOCC1CCC(COC(=O)CC(C)=O)O1
InChIInChI=1S/C11H18O5/c1-8(12)5-11(13)15-7-10-4-3-9(16-10)6-14-2/h9-10H,3-7H2,1-2H3
InChIKeyVYTFLUFBMRRIQW-UHFFFAOYSA-N
XLogP0.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate
CID 163958546
2,5-bis(methoxymethyl)oxolane
CID 57041378
cyclopropylmethyl 3-oxobutanoate
CID 10012135
(2-oxo-1,3-dioxolan-4-yl)methyl 3-oxobutanoate
CID 157036865
[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 118169205
CID 123651139
CID 123651139
methanol;[5-(2-methylprop-1-enylamino)oxolan-2-yl]methyl 2-aminoacetate;propane
CID 156804048
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
2-[5-(methoxymethyl)oxolan-2-yl]propan-2-yl prop-2-enoate
CID 118361008
3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid
CID 175935617

Frequently Asked Questions

What is the IUPAC name of [5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate?
The IUPAC name of [5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate (CID 170416752) is [5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate.
What is the SMILES notation for [5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate?
The canonical SMILES for [5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate is COCC1CCC(COC(=O)CC(C)=O)O1.
What is the InChIKey of [5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate?
The InChIKey is VYTFLUFBMRRIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-8(12)5-11(13)15-7-10-4-3-9(16-10)6-14-2/h9-10H,3-7H2,1-2H3.
What are the key properties of [5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate?
[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate has a molecular weight of 230.26 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate is sourced from PubChem (CID 170416752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).