1-(4-chlorobut-1-enyl)-4-propoxybenzene

C13H17ClO — CID 79604035

IUPAC1-(4-chlorobut-1-enyl)-4-propoxybenzene
SMILESCCCOc1ccc(C=CCCCl)cc1
InChIInChI=1S/C13H17ClO/c1-2-11-15-13-8-6-12(7-9-13)5-3-4-10-14/h3,5-9H,2,4,10-11H2,1H3
InChIKeyNUIMXEKGWVRQOJ-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.12
Rot. Bonds6

About 1-(4-chlorobut-1-enyl)-4-propoxybenzene

1-(4-chlorobut-1-enyl)-4-propoxybenzene (PubChem CID 79604035) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(4-chlorobut-1-enyl)-4-propoxybenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-enyl)-4-propoxybenzene
PubChem CID79604035
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-(4-chlorobut-1-enyl)-4-propoxybenzene
SMILESCCCOc1ccc(C=CCCCl)cc1
InChIInChI=1S/C13H17ClO/c1-2-11-15-13-8-6-12(7-9-13)5-3-4-10-14/h3,5-9H,2,4,10-11H2,1H3
InChIKeyNUIMXEKGWVRQOJ-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-enyl)-4-propoxybenzene?
The IUPAC name of 1-(4-chlorobut-1-enyl)-4-propoxybenzene (CID 79604035) is 1-(4-chlorobut-1-enyl)-4-propoxybenzene.
What is the SMILES notation for 1-(4-chlorobut-1-enyl)-4-propoxybenzene?
The canonical SMILES for 1-(4-chlorobut-1-enyl)-4-propoxybenzene is CCCOc1ccc(C=CCCCl)cc1.
What is the InChIKey of 1-(4-chlorobut-1-enyl)-4-propoxybenzene?
The InChIKey is NUIMXEKGWVRQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-2-11-15-13-8-6-12(7-9-13)5-3-4-10-14/h3,5-9H,2,4,10-11H2,1H3.
What are the key properties of 1-(4-chlorobut-1-enyl)-4-propoxybenzene?
1-(4-chlorobut-1-enyl)-4-propoxybenzene has a molecular weight of 224.73 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-enyl)-4-propoxybenzene is sourced from PubChem (CID 79604035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).