2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one

C16H23IO4 — CID 11718390

IUPAC2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one
SMILESCOCOC/C(C)=C/CCC1=CC(C/C(C)=C\I)OC1=O
InChIInChI=1S/C16H23IO4/c1-12(10-20-11-19-3)5-4-6-14-8-15(21-16(14)18)7-13(2)9-17/h5,8-9,15H,4,6-7,10-11H2,1-3H3/b12-5+,13-9-
InChIKeySUFIAMASCQGNDH-XQGTVNQBSA-N
MW406.26 g/mol
LogP3.91
Rot. Bonds9

About 2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one

2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one (PubChem CID 11718390) has the molecular formula C16H23IO4 and a molecular weight of 406.26 g/mol. Its IUPAC name is 2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one
PubChem CID11718390
Molecular FormulaC16H23IO4
Molecular Weight406.26 g/mol
Exact Mass406.06
IUPAC Name2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one
SMILESCOCOC/C(C)=C/CCC1=CC(C/C(C)=C\I)OC1=O
InChIInChI=1S/C16H23IO4/c1-12(10-20-11-19-3)5-4-6-14-8-15(21-16(14)18)7-13(2)9-17/h5,8-9,15H,4,6-7,10-11H2,1-3H3/b12-5+,13-9-
InChIKeySUFIAMASCQGNDH-XQGTVNQBSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.91
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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Related Compounds

Tuberatolide A
CID 50993673
Manshurolide
CID 14527198
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
Caucanolide D
CID 11653667
2-[2-[(2S)-2-[(E)-3-[(2R)-2-methoxy-4-methyl-5-oxofuran-2-yl]-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
CID 162847286
Neo-aristolactone
CID 5315198
(4Z,8Z,11S)-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 101032442
[(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate
CID 162995408
[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
CID 163092781
(4E,8E,11R)-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 6326322
dipropan-2-yl (7E)-7-ethylideneoct-3-enedioate
CID 157365211
(E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal
CID 134972545

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one?
The IUPAC name of 2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one (CID 11718390) is 2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one.
What is the SMILES notation for 2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one?
The canonical SMILES for 2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one is COCOC/C(C)=C/CCC1=CC(C/C(C)=C\I)OC1=O.
What is the InChIKey of 2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one?
The InChIKey is SUFIAMASCQGNDH-XQGTVNQBSA-N. The full InChI is InChI=1S/C16H23IO4/c1-12(10-20-11-19-3)5-4-6-14-8-15(21-16(14)18)7-13(2)9-17/h5,8-9,15H,4,6-7,10-11H2,1-3H3/b12-5+,13-9-.
What are the key properties of 2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one?
2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one has a molecular weight of 406.26 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-iodo-2-methylprop-2-enyl]-4-[(E)-5-(methoxymethoxy)-4-methylpent-3-enyl]-2H-furan-5-one is sourced from PubChem (CID 11718390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).