methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate

C11H18O5 — CID 12706674

IUPACmethyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate
SMILESCCCCOCC1CC(C(=O)OC)C(=O)O1
InChIInChI=1S/C11H18O5/c1-3-4-5-15-7-8-6-9(10(12)14-2)11(13)16-8/h8-9H,3-7H2,1-2H3
InChIKeyRXMLASPMMUPFOV-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.91
Rot. Bonds6

About methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate

methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate (PubChem CID 12706674) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate
PubChem CID12706674
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate
SMILESCCCCOCC1CC(C(=O)OC)C(=O)O1
InChIInChI=1S/C11H18O5/c1-3-4-5-15-7-8-6-9(10(12)14-2)11(13)16-8/h8-9H,3-7H2,1-2H3
InChIKeyRXMLASPMMUPFOV-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate (CID 12706674) is methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate is CCCCOCC1CC(C(=O)OC)C(=O)O1.
What is the InChIKey of methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate?
The InChIKey is RXMLASPMMUPFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-4-5-15-7-8-6-9(10(12)14-2)11(13)16-8/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate?
methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(butoxymethyl)-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 12706674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).