2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate

C14H26O4 — CID 54348086

IUPAC2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate
SMILESCCC(C)(C)OC(=O)C1(CCCCC(C)C)OO1
InChIInChI=1S/C14H26O4/c1-6-13(4,5)16-12(15)14(17-18-14)10-8-7-9-11(2)3/h11H,6-10H2,1-5H3
InChIKeyUDSJKIRKBCSLLE-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.59
Rot. Bonds8

About 2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate

2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate (PubChem CID 54348086) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate
PubChem CID54348086
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate
SMILESCCC(C)(C)OC(=O)C1(CCCCC(C)C)OO1
InChIInChI=1S/C14H26O4/c1-6-13(4,5)16-12(15)14(17-18-14)10-8-7-9-11(2)3/h11H,6-10H2,1-5H3
InChIKeyUDSJKIRKBCSLLE-UHFFFAOYSA-N
XLogP3.59
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate (CID 54348086) is 2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate is CCC(C)(C)OC(=O)C1(CCCCC(C)C)OO1.
What is the InChIKey of 2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate?
The InChIKey is UDSJKIRKBCSLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-13(4,5)16-12(15)14(17-18-14)10-8-7-9-11(2)3/h11H,6-10H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate?
2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-(5-methylhexyl)dioxirane-3-carboxylate is sourced from PubChem (CID 54348086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).