(1E)-1-chlorobuta-1,3-diene

C4H5Cl — CID 5462923

IUPAC(1E)-1-chlorobuta-1,3-diene
SMILESC=C/C=C/Cl
InChIInChI=1S/C4H5Cl/c1-2-3-4-5/h2-4H,1H2/b4-3+
InChIKeyPCPYTNCQOSFKGG-ONEGZZNKSA-N
MW88.54 g/mol
LogP1.92
Rot. Bonds1

About (1E)-1-chlorobuta-1,3-diene

(1E)-1-chlorobuta-1,3-diene (PubChem CID 5462923) has the molecular formula C4H5Cl and a molecular weight of 88.54 g/mol. Its IUPAC name is (1E)-1-chlorobuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-chlorobuta-1,3-diene
PubChem CID5462923
Molecular FormulaC4H5Cl
Molecular Weight88.54 g/mol
Exact Mass88.01
IUPAC Name(1E)-1-chlorobuta-1,3-diene
SMILESC=C/C=C/Cl
InChIInChI=1S/C4H5Cl/c1-2-3-4-5/h2-4H,1H2/b4-3+
InChIKeyPCPYTNCQOSFKGG-ONEGZZNKSA-N
XLogP1.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.54
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chlorobuta-1,3-diene;ethenoxyethene
CID 174816216
bicyclo[2.2.1]hept-2-ene;1-chlorobuta-1,3-diene
CID 174904901
1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid
CID 174909115
(3E,5E,7E,9E,11E,13E,15E)-octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 15379303
CID 73179795
CID 73179795
CID 134898449
CID 134898449
ethane;ethene;(3E)-hexa-1,3,5-triene
CID 91058254
chloroethene;1,1,1,2,2,2-hexachloroethane
CID 160710284
chloroethene;selane
CID 174361108
chloroethene;hydrate
CID 21299017
argon;chloroethene
CID 158624727
(1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene
CID 87415346

Frequently Asked Questions

What is the IUPAC name of (1E)-1-chlorobuta-1,3-diene?
The IUPAC name of (1E)-1-chlorobuta-1,3-diene (CID 5462923) is (1E)-1-chlorobuta-1,3-diene.
What is the SMILES notation for (1E)-1-chlorobuta-1,3-diene?
The canonical SMILES for (1E)-1-chlorobuta-1,3-diene is C=C/C=C/Cl.
What is the InChIKey of (1E)-1-chlorobuta-1,3-diene?
The InChIKey is PCPYTNCQOSFKGG-ONEGZZNKSA-N. The full InChI is InChI=1S/C4H5Cl/c1-2-3-4-5/h2-4H,1H2/b4-3+.
What are the key properties of (1E)-1-chlorobuta-1,3-diene?
(1E)-1-chlorobuta-1,3-diene has a molecular weight of 88.54 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-chlorobuta-1,3-diene is sourced from PubChem (CID 5462923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).