(1E)-1-chloro-2-methylbuta-1,3-diene

C5H7Cl — CID 5463145

IUPAC(1E)-1-chloro-2-methylbuta-1,3-diene
SMILESC=C/C(C)=C/Cl
InChIInChI=1S/C5H7Cl/c1-3-5(2)4-6/h3-4H,1H2,2H3/b5-4+
InChIKeyITQIRXSIZVCCPM-SNAWJCMRSA-N
MW102.56 g/mol
LogP2.32
Rot. Bonds1

About (1E)-1-chloro-2-methylbuta-1,3-diene

(1E)-1-chloro-2-methylbuta-1,3-diene (PubChem CID 5463145) has the molecular formula C5H7Cl and a molecular weight of 102.56 g/mol. Its IUPAC name is (1E)-1-chloro-2-methylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-chloro-2-methylbuta-1,3-diene
PubChem CID5463145
Molecular FormulaC5H7Cl
Molecular Weight102.56 g/mol
Exact Mass102.02
IUPAC Name(1E)-1-chloro-2-methylbuta-1,3-diene
SMILESC=C/C(C)=C/Cl
InChIInChI=1S/C5H7Cl/c1-3-5(2)4-6/h3-4H,1H2,2H3/b5-4+
InChIKeyITQIRXSIZVCCPM-SNAWJCMRSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.56
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-chloro-2-methylbuta-1,3-diene?
The IUPAC name of (1E)-1-chloro-2-methylbuta-1,3-diene (CID 5463145) is (1E)-1-chloro-2-methylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-chloro-2-methylbuta-1,3-diene?
The canonical SMILES for (1E)-1-chloro-2-methylbuta-1,3-diene is C=C/C(C)=C/Cl.
What is the InChIKey of (1E)-1-chloro-2-methylbuta-1,3-diene?
The InChIKey is ITQIRXSIZVCCPM-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H7Cl/c1-3-5(2)4-6/h3-4H,1H2,2H3/b5-4+.
What are the key properties of (1E)-1-chloro-2-methylbuta-1,3-diene?
(1E)-1-chloro-2-methylbuta-1,3-diene has a molecular weight of 102.56 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-chloro-2-methylbuta-1,3-diene is sourced from PubChem (CID 5463145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).