4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one

C14H16O8 — CID 138517728

IUPAC4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COC/C=C/COCc1oc(=O)oc1C
InChIInChI=1S/C14H16O8/c1-9-11(21-13(15)19-9)7-17-5-3-4-6-18-8-12-10(2)20-14(16)22-12/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyJUHYQMKXEJPTJR-ONEGZZNKSA-N
MW312.27 g/mol
LogP1.69
Rot. Bonds8

About 4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one

4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one (PubChem CID 138517728) has the molecular formula C14H16O8 and a molecular weight of 312.27 g/mol. Its IUPAC name is 4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one
PubChem CID138517728
Molecular FormulaC14H16O8
Molecular Weight312.27 g/mol
Exact Mass312.08
IUPAC Name4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COC/C=C/COCc1oc(=O)oc1C
InChIInChI=1S/C14H16O8/c1-9-11(21-13(15)19-9)7-17-5-3-4-6-18-8-12-10(2)20-14(16)22-12/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyJUHYQMKXEJPTJR-ONEGZZNKSA-N
XLogP1.69
TPSA105.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one?
The IUPAC name of 4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one (CID 138517728) is 4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one.
What is the SMILES notation for 4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one?
The canonical SMILES for 4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one is Cc1oc(=O)oc1COC/C=C/COCc1oc(=O)oc1C.
What is the InChIKey of 4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one?
The InChIKey is JUHYQMKXEJPTJR-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16O8/c1-9-11(21-13(15)19-9)7-17-5-3-4-6-18-8-12-10(2)20-14(16)22-12/h3-4H,5-8H2,1-2H3/b4-3+.
What are the key properties of 4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one?
4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one has a molecular weight of 312.27 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one is sourced from PubChem (CID 138517728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).