(E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal

C14H17IO3 — CID 134972545

IUPAC(E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal
SMILESC/C(=C/I)CC1C=C(CC/C=C(\C)C=O)C(=O)O1
InChIInChI=1S/C14H17IO3/c1-10(9-16)4-3-5-12-7-13(18-14(12)17)6-11(2)8-15/h4,7-9,13H,3,5-6H2,1-2H3/b10-4+,11-8-
InChIKeyXVPTYJVITHIMOB-ZOSRBLQASA-N
MW360.19 g/mol
LogP3.49
Rot. Bonds6

About (E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal

(E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal (PubChem CID 134972545) has the molecular formula C14H17IO3 and a molecular weight of 360.19 g/mol. Its IUPAC name is (E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal.

Molecular Properties

Compound Name(E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal
PubChem CID134972545
Molecular FormulaC14H17IO3
Molecular Weight360.19 g/mol
Exact Mass360.02
IUPAC Name(E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal
SMILESC/C(=C/I)CC1C=C(CC/C=C(\C)C=O)C(=O)O1
InChIInChI=1S/C14H17IO3/c1-10(9-16)4-3-5-12-7-13(18-14(12)17)6-11(2)8-15/h4,7-9,13H,3,5-6H2,1-2H3/b10-4+,11-8-
InChIKeyXVPTYJVITHIMOB-ZOSRBLQASA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tuberatolide A
CID 50993673
[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
CID 71665738
Manshurolide
CID 14527198
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
Neo-aristolactone
CID 5315198
(2R)-4-methyl-2-[(E)-2-methyl-5-(5-oxo-2H-furan-3-yl)pent-2-enyl]-2H-furan-5-one
CID 14335215
(4Z,8Z,11S)-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 101032442
5-(but-3-en-1-yl)-3-propylfuran-2(5H)-one
CID 139584592
[(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
CID 162992832
[(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)-5-[(2R)-2-[(E)-4-hydroxy-2-methylbut-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal
CID 163046308

Frequently Asked Questions

What is the IUPAC name of (E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal?
The IUPAC name of (E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal (CID 134972545) is (E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal.
What is the SMILES notation for (E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal?
The canonical SMILES for (E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal is C/C(=C/I)CC1C=C(CC/C=C(\C)C=O)C(=O)O1.
What is the InChIKey of (E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal?
The InChIKey is XVPTYJVITHIMOB-ZOSRBLQASA-N. The full InChI is InChI=1S/C14H17IO3/c1-10(9-16)4-3-5-12-7-13(18-14(12)17)6-11(2)8-15/h4,7-9,13H,3,5-6H2,1-2H3/b10-4+,11-8-.
What are the key properties of (E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal?
(E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal has a molecular weight of 360.19 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2-[(Z)-3-iodo-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal is sourced from PubChem (CID 134972545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).