4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one

C17H25IO4 — CID 101044900

IUPAC4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one
SMILESCOCO[C@@H](/C=C\CCCC/C=C/I)CCC1=CCOC1=O
InChIInChI=1S/C17H25IO4/c1-20-14-22-16(8-6-4-2-3-5-7-12-18)10-9-15-11-13-21-17(15)19/h6-8,11-12,16H,2-5,9-10,13-14H2,1H3/b8-6-,12-7+/t16-/m0/s1
InChIKeyPQUFAUTXXFKHNA-ZPSUJLIESA-N
MW420.29 g/mol
LogP4.30
Rot. Bonds12

About 4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one

4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one (PubChem CID 101044900) has the molecular formula C17H25IO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is 4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one
PubChem CID101044900
Molecular FormulaC17H25IO4
Molecular Weight420.29 g/mol
Exact Mass420.08
IUPAC Name4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one
SMILESCOCO[C@@H](/C=C\CCCC/C=C/I)CCC1=CCOC1=O
InChIInChI=1S/C17H25IO4/c1-20-14-22-16(8-6-4-2-3-5-7-12-18)10-9-15-11-13-21-17(15)19/h6-8,11-12,16H,2-5,9-10,13-14H2,1H3/b8-6-,12-7+/t16-/m0/s1
InChIKeyPQUFAUTXXFKHNA-ZPSUJLIESA-N
XLogP4.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.30
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one?
The IUPAC name of 4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one (CID 101044900) is 4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one?
The canonical SMILES for 4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one is COCO[C@@H](/C=C\CCCC/C=C/I)CCC1=CCOC1=O.
What is the InChIKey of 4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one?
The InChIKey is PQUFAUTXXFKHNA-ZPSUJLIESA-N. The full InChI is InChI=1S/C17H25IO4/c1-20-14-22-16(8-6-4-2-3-5-7-12-18)10-9-15-11-13-21-17(15)19/h6-8,11-12,16H,2-5,9-10,13-14H2,1H3/b8-6-,12-7+/t16-/m0/s1.
What are the key properties of 4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one?
4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one has a molecular weight of 420.29 g/mol, XLogP of 4.30, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2H-furan-5-one is sourced from PubChem (CID 101044900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).