methyl 2-butyloxirane-2-carboxylate

C8H14O3 — CID 18471262

IUPACmethyl 2-butyloxirane-2-carboxylate
SMILESCCCCC1(C(=O)OC)CO1
InChIInChI=1S/C8H14O3/c1-3-4-5-8(6-11-8)7(9)10-2/h3-6H2,1-2H3
InChIKeyNCKUKHYIOFTSBC-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.12
Rot. Bonds4

About methyl 2-butyloxirane-2-carboxylate

methyl 2-butyloxirane-2-carboxylate (PubChem CID 18471262) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 2-butyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyloxirane-2-carboxylate
PubChem CID18471262
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 2-butyloxirane-2-carboxylate
SMILESCCCCC1(C(=O)OC)CO1
InChIInChI=1S/C8H14O3/c1-3-4-5-8(6-11-8)7(9)10-2/h3-6H2,1-2H3
InChIKeyNCKUKHYIOFTSBC-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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butyloxirane-2-carboxylate?
The IUPAC name of methyl 2-butyloxirane-2-carboxylate (CID 18471262) is methyl 2-butyloxirane-2-carboxylate.
What is the SMILES notation for methyl 2-butyloxirane-2-carboxylate?
The canonical SMILES for methyl 2-butyloxirane-2-carboxylate is CCCCC1(C(=O)OC)CO1.
What is the InChIKey of methyl 2-butyloxirane-2-carboxylate?
The InChIKey is NCKUKHYIOFTSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-8(6-11-8)7(9)10-2/h3-6H2,1-2H3.
What are the key properties of methyl 2-butyloxirane-2-carboxylate?
methyl 2-butyloxirane-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 methyl 2-butyloxirane-2-carboxylate is sourced from PubChem (CID 18471262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).