2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane

C13H24O3 — CID 70638458

IUPAC2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane
SMILESCC(C)=CCCOCCCCC1OC(C)O1
InChIInChI=1S/C13H24O3/c1-11(2)7-6-10-14-9-5-4-8-13-15-12(3)16-13/h7,12-13H,4-6,8-10H2,1-3H3
InChIKeyMEYJZJUBTPOFSK-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.25
Rot. Bonds8

About 2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane

2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane (PubChem CID 70638458) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane.

Molecular Properties

Compound Name2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane
PubChem CID70638458
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane
SMILESCC(C)=CCCOCCCCC1OC(C)O1
InChIInChI=1S/C13H24O3/c1-11(2)7-6-10-14-9-5-4-8-13-15-12(3)16-13/h7,12-13H,4-6,8-10H2,1-3H3
InChIKeyMEYJZJUBTPOFSK-UHFFFAOYSA-N
XLogP3.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane?
The IUPAC name of 2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane (CID 70638458) is 2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane.
What is the SMILES notation for 2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane?
The canonical SMILES for 2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane is CC(C)=CCCOCCCCC1OC(C)O1.
What is the InChIKey of 2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane?
The InChIKey is MEYJZJUBTPOFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-11(2)7-6-10-14-9-5-4-8-13-15-12(3)16-13/h7,12-13H,4-6,8-10H2,1-3H3.
What are the key properties of 2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane?
2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane has a molecular weight of 228.33 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(4-methylpent-3-enoxy)butyl]-1,3-dioxetane is sourced from PubChem (CID 70638458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).