butyl 2-methyl-4-oxooxetane-2-carboxylate

C9H14O4 — CID 166907837

IUPACbutyl 2-methyl-4-oxooxetane-2-carboxylate
SMILESCCCCOC(=O)C1(C)CC(=O)O1
InChIInChI=1S/C9H14O4/c1-3-4-5-12-8(11)9(2)6-7(10)13-9/h3-6H2,1-2H3
InChIKeyOZMKIJUOPNSFIZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.04
Rot. Bonds4

About butyl 2-methyl-4-oxooxetane-2-carboxylate

butyl 2-methyl-4-oxooxetane-2-carboxylate (PubChem CID 166907837) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is butyl 2-methyl-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Namebutyl 2-methyl-4-oxooxetane-2-carboxylate
PubChem CID166907837
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namebutyl 2-methyl-4-oxooxetane-2-carboxylate
SMILESCCCCOC(=O)C1(C)CC(=O)O1
InChIInChI=1S/C9H14O4/c1-3-4-5-12-8(11)9(2)6-7(10)13-9/h3-6H2,1-2H3
InChIKeyOZMKIJUOPNSFIZ-UHFFFAOYSA-N
XLogP1.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-4-oxooxetane-2-carboxylate?
The IUPAC name of butyl 2-methyl-4-oxooxetane-2-carboxylate (CID 166907837) is butyl 2-methyl-4-oxooxetane-2-carboxylate.
What is the SMILES notation for butyl 2-methyl-4-oxooxetane-2-carboxylate?
The canonical SMILES for butyl 2-methyl-4-oxooxetane-2-carboxylate is CCCCOC(=O)C1(C)CC(=O)O1.
What is the InChIKey of butyl 2-methyl-4-oxooxetane-2-carboxylate?
The InChIKey is OZMKIJUOPNSFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-4-5-12-8(11)9(2)6-7(10)13-9/h3-6H2,1-2H3.
What are the key properties of butyl 2-methyl-4-oxooxetane-2-carboxylate?
butyl 2-methyl-4-oxooxetane-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 166907837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).