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

C5H7Cl — CID 12615564

IUPAC(1E)-1-chloro-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C/Cl
InChIInChI=1S/C5H7Cl/c1-5(2)3-4-6/h3-4H,1H2,2H3/b4-3+
InChIKeyRHCFCHADDXGWJE-ONEGZZNKSA-N
MW102.56 g/mol
LogP2.32
Rot. Bonds1

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

(1E)-1-chloro-3-methylbuta-1,3-diene (PubChem CID 12615564) has the molecular formula C5H7Cl and a molecular weight of 102.56 g/mol. Its IUPAC name is (1E)-1-chloro-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-chloro-3-methylbuta-1,3-diene
PubChem CID12615564
Molecular FormulaC5H7Cl
Molecular Weight102.56 g/mol
Exact Mass102.02
IUPAC Name(1E)-1-chloro-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C/Cl
InChIInChI=1S/C5H7Cl/c1-5(2)3-4-6/h3-4H,1H2,2H3/b4-3+
InChIKeyRHCFCHADDXGWJE-ONEGZZNKSA-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'}

Analyze (1E)-1-chloro-3-methylbuta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Chloro-1-butene
CID 11242
1-Chloro-1-butene
CID 5463507
(Z)-1-Chloro-1-butene
CID 5364401
3-Chloro-1-butene, (-)-
CID 642163
Chlorobutene
CID 20526
1,3-Butadiene, 2-(chloromethyl)
CID 12252437
1,3-Butadiene, 1-chloro-2-methyl-
CID 5463145
Clgcpmmrvhtfft-xqrvvysfsa-
CID 13723863
1-Chloro-3-methylbuta-1,3-diene
CID 54266454
5-Chloro-3-methylpenta-1,3-diene
CID 642196
Divinyl allyl chloride
CID 129774099
(+)-3-Chloro-1-butene
CID 72710709

Frequently Asked Questions

What is the IUPAC name of (1E)-1-chloro-3-methylbuta-1,3-diene?
The IUPAC name of (1E)-1-chloro-3-methylbuta-1,3-diene (CID 12615564) is (1E)-1-chloro-3-methylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-chloro-3-methylbuta-1,3-diene?
The canonical SMILES for (1E)-1-chloro-3-methylbuta-1,3-diene is C=C(C)/C=C/Cl.
What is the InChIKey of (1E)-1-chloro-3-methylbuta-1,3-diene?
The InChIKey is RHCFCHADDXGWJE-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H7Cl/c1-5(2)3-4-6/h3-4H,1H2,2H3/b4-3+.
What are the key properties of (1E)-1-chloro-3-methylbuta-1,3-diene?
(1E)-1-chloro-3-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-3-methylbuta-1,3-diene is sourced from PubChem (CID 12615564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).