4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one

C9H11IO2 — CID 25215299

IUPAC4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one
SMILESC/C(=C/I)CCC1=CCOC1=O
InChIInChI=1S/C9H11IO2/c1-7(6-10)2-3-8-4-5-12-9(8)11/h4,6H,2-3,5H2,1H3/b7-6-
InChIKeyYVHGQZCGUKIQRD-SREVYHEPSA-N
MW278.09 g/mol
LogP2.59
Rot. Bonds3

About 4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one

4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one (PubChem CID 25215299) has the molecular formula C9H11IO2 and a molecular weight of 278.09 g/mol. Its IUPAC name is 4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one
PubChem CID25215299
Molecular FormulaC9H11IO2
Molecular Weight278.09 g/mol
Exact Mass277.98
IUPAC Name4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one
SMILESC/C(=C/I)CCC1=CCOC1=O
InChIInChI=1S/C9H11IO2/c1-7(6-10)2-3-8-4-5-12-9(8)11/h4,6H,2-3,5H2,1H3/b7-6-
InChIKeyYVHGQZCGUKIQRD-SREVYHEPSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate
CID 10863194
4-(trimethylsilylmethyl)-2H-furan-5-one
CID 14116359
4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
CID 10246301
4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one
CID 162661682
4-[(5-ethylfuran-2-yl)methyl]-2H-furan-5-one
CID 59382465
4-(cyclopentylmethyl)-2H-furan-5-one
CID 141001109
3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one
CID 25213199
4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one
CID 641742
4-(cyclohexylmethyl)-2H-furan-5-one
CID 13441437
[(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 162847827
4-[2-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162843032
4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 71492248

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one?
The IUPAC name of 4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one (CID 25215299) is 4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one?
The canonical SMILES for 4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one is C/C(=C/I)CCC1=CCOC1=O.
What is the InChIKey of 4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one?
The InChIKey is YVHGQZCGUKIQRD-SREVYHEPSA-N. The full InChI is InChI=1S/C9H11IO2/c1-7(6-10)2-3-8-4-5-12-9(8)11/h4,6H,2-3,5H2,1H3/b7-6-.
What are the key properties of 4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one?
4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one has a molecular weight of 278.09 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one is sourced from PubChem (CID 25215299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).