butyl 3-methyloxirane-2-carboxylate

C8H14O3 — CID 24987

IUPACbutyl 3-methyloxirane-2-carboxylate
SMILESCCCCOC(=O)C1OC1C
InChIInChI=1S/C8H14O3/c1-3-4-5-10-8(9)7-6(2)11-7/h6-7H,3-5H2,1-2H3
InChIKeyJMYWLBRCOSLRIH-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.12
Rot. Bonds4

About butyl 3-methyloxirane-2-carboxylate

butyl 3-methyloxirane-2-carboxylate (PubChem CID 24987) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is butyl 3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namebutyl 3-methyloxirane-2-carboxylate
PubChem CID24987
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namebutyl 3-methyloxirane-2-carboxylate
SMILESCCCCOC(=O)C1OC1C
InChIInChI=1S/C8H14O3/c1-3-4-5-10-8(9)7-6(2)11-7/h6-7H,3-5H2,1-2H3
InChIKeyJMYWLBRCOSLRIH-UHFFFAOYSA-N
XLogP1.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-methyloxirane-2-carboxylate?
The IUPAC name of butyl 3-methyloxirane-2-carboxylate (CID 24987) is butyl 3-methyloxirane-2-carboxylate.
What is the SMILES notation for butyl 3-methyloxirane-2-carboxylate?
The canonical SMILES for butyl 3-methyloxirane-2-carboxylate is CCCCOC(=O)C1OC1C.
What is the InChIKey of butyl 3-methyloxirane-2-carboxylate?
The InChIKey is JMYWLBRCOSLRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-10-8(9)7-6(2)11-7/h6-7H,3-5H2,1-2H3.
What are the key properties of butyl 3-methyloxirane-2-carboxylate?
butyl 3-methyloxirane-2-carboxylate has a molecular weight of 158.20 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methyloxirane-2-carboxylate is sourced from PubChem (CID 24987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).