3-[(E)-4-chlorobut-1-enyl]-4-methylfuran

C9H11ClO — CID 131241092

IUPAC3-[(E)-4-chlorobut-1-enyl]-4-methylfuran
SMILESCc1cocc1/C=C/CCCl
InChIInChI=1S/C9H11ClO/c1-8-6-11-7-9(8)4-2-3-5-10/h2,4,6-7H,3,5H2,1H3/b4-2+
InChIKeyIFHNSKBJGKQNTC-DUXPYHPUSA-N
MW170.64 g/mol
LogP3.23
Rot. Bonds3

About 3-[(E)-4-chlorobut-1-enyl]-4-methylfuran

3-[(E)-4-chlorobut-1-enyl]-4-methylfuran (PubChem CID 131241092) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is 3-[(E)-4-chlorobut-1-enyl]-4-methylfuran.

Molecular Properties

Compound Name3-[(E)-4-chlorobut-1-enyl]-4-methylfuran
PubChem CID131241092
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name3-[(E)-4-chlorobut-1-enyl]-4-methylfuran
SMILESCc1cocc1/C=C/CCCl
InChIInChI=1S/C9H11ClO/c1-8-6-11-7-9(8)4-2-3-5-10/h2,4,6-7H,3,5H2,1H3/b4-2+
InChIKeyIFHNSKBJGKQNTC-DUXPYHPUSA-N
XLogP3.23
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-chlorobut-1-enyl]-2,4-dimethylbenzene
CID 82076018
3-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498859
2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
CID 170498967
3-[(E)-4-chlorobut-1-enyl]-1,2,4,5-tetramethylbenzene
CID 82080409
1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene
CID 170499578
2-chloro-5-(4-chlorobut-1-enyl)-4-methylpyridine
CID 170498844
[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol
CID 170499067
5-(4-chlorobut-1-enyl)-4-methylpyridin-2-amine
CID 170498810
3-(4-chlorobut-1-enyl)-2-methylphenol
CID 154254910
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene
CID 170498963
2-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498863

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-chlorobut-1-enyl]-4-methylfuran?
The IUPAC name of 3-[(E)-4-chlorobut-1-enyl]-4-methylfuran (CID 131241092) is 3-[(E)-4-chlorobut-1-enyl]-4-methylfuran.
What is the SMILES notation for 3-[(E)-4-chlorobut-1-enyl]-4-methylfuran?
The canonical SMILES for 3-[(E)-4-chlorobut-1-enyl]-4-methylfuran is Cc1cocc1/C=C/CCCl.
What is the InChIKey of 3-[(E)-4-chlorobut-1-enyl]-4-methylfuran?
The InChIKey is IFHNSKBJGKQNTC-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H11ClO/c1-8-6-11-7-9(8)4-2-3-5-10/h2,4,6-7H,3,5H2,1H3/b4-2+.
What are the key properties of 3-[(E)-4-chlorobut-1-enyl]-4-methylfuran?
3-[(E)-4-chlorobut-1-enyl]-4-methylfuran has a molecular weight of 170.64 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-chlorobut-1-enyl]-4-methylfuran is sourced from PubChem (CID 131241092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).