(3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene

C8H12ClF — CID 134357915

IUPAC(3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene
SMILESC=C(F)/C=C(/Cl)CC(C)C
InChIInChI=1S/C8H12ClF/c1-6(2)4-8(9)5-7(3)10/h5-6H,3-4H2,1-2H3/b8-5+
InChIKeyWJVJITYOMGYALP-VMPITWQZSA-N
MW162.63 g/mol
LogP3.64
Rot. Bonds3

About (3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene

(3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene (PubChem CID 134357915) has the molecular formula C8H12ClF and a molecular weight of 162.63 g/mol. Its IUPAC name is (3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene.

Molecular Properties

Compound Name(3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene
PubChem CID134357915
Molecular FormulaC8H12ClF
Molecular Weight162.63 g/mol
Exact Mass162.06
IUPAC Name(3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene
SMILESC=C(F)/C=C(/Cl)CC(C)C
InChIInChI=1S/C8H12ClF/c1-6(2)4-8(9)5-7(3)10/h5-6H,3-4H2,1-2H3/b8-5+
InChIKeyWJVJITYOMGYALP-VMPITWQZSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.63
LogP ≤ 53.64
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 (3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene?
The IUPAC name of (3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene (CID 134357915) is (3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene.
What is the SMILES notation for (3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene?
The canonical SMILES for (3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene is C=C(F)/C=C(/Cl)CC(C)C.
What is the InChIKey of (3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene?
The InChIKey is WJVJITYOMGYALP-VMPITWQZSA-N. The full InChI is InChI=1S/C8H12ClF/c1-6(2)4-8(9)5-7(3)10/h5-6H,3-4H2,1-2H3/b8-5+.
What are the key properties of (3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene?
(3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene has a molecular weight of 162.63 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-2-fluoro-6-methylhepta-1,3-diene is sourced from PubChem (CID 134357915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).