4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one

C9H13IO4 — CID 72702487

IUPAC4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one
SMILESCOCOCCC1(C)OC(=O)C=C1I
InChIInChI=1S/C9H13IO4/c1-9(3-4-13-6-12-2)7(10)5-8(11)14-9/h5H,3-4,6H2,1-2H3
InChIKeyZICPKLJWBKGLRF-UHFFFAOYSA-N
MW312.10 g/mol
LogP1.63
Rot. Bonds5

About 4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one

4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one (PubChem CID 72702487) has the molecular formula C9H13IO4 and a molecular weight of 312.10 g/mol. Its IUPAC name is 4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one.

Molecular Properties

Compound Name4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one
PubChem CID72702487
Molecular FormulaC9H13IO4
Molecular Weight312.10 g/mol
Exact Mass311.99
IUPAC Name4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one
SMILESCOCOCCC1(C)OC(=O)C=C1I
InChIInChI=1S/C9H13IO4/c1-9(3-4-13-6-12-2)7(10)5-8(11)14-9/h5H,3-4,6H2,1-2H3
InChIKeyZICPKLJWBKGLRF-UHFFFAOYSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.10
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one?
The IUPAC name of 4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one (CID 72702487) is 4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one.
What is the SMILES notation for 4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one?
The canonical SMILES for 4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one is COCOCCC1(C)OC(=O)C=C1I.
What is the InChIKey of 4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one?
The InChIKey is ZICPKLJWBKGLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IO4/c1-9(3-4-13-6-12-2)7(10)5-8(11)14-9/h5H,3-4,6H2,1-2H3.
What are the key properties of 4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one?
4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one has a molecular weight of 312.10 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-[2-(methoxymethoxy)ethyl]-5-methylfuran-2-one is sourced from PubChem (CID 72702487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).