(2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene

C9H12ClF — CID 134365708

IUPAC(2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene
SMILESC=C(CC)/C(Cl)=C\C=C(/C)F
InChIInChI=1S/C9H12ClF/c1-4-7(2)9(10)6-5-8(3)11/h5-6H,2,4H2,1,3H3/b8-5+,9-6+
InChIKeyNDQALGQQEXIUQY-XVYDYJIPSA-N
MW174.65 g/mol
LogP3.95
Rot. Bonds3

About (2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene

(2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene (PubChem CID 134365708) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is (2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene
PubChem CID134365708
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name(2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene
SMILESC=C(CC)/C(Cl)=C\C=C(/C)F
InChIInChI=1S/C9H12ClF/c1-4-7(2)9(10)6-5-8(3)11/h5-6H,2,4H2,1,3H3/b8-5+,9-6+
InChIKeyNDQALGQQEXIUQY-XVYDYJIPSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 53.95
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 (2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene?
The IUPAC name of (2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene (CID 134365708) is (2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene.
What is the SMILES notation for (2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene?
The canonical SMILES for (2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene is C=C(CC)/C(Cl)=C\C=C(/C)F.
What is the InChIKey of (2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene?
The InChIKey is NDQALGQQEXIUQY-XVYDYJIPSA-N. The full InChI is InChI=1S/C9H12ClF/c1-4-7(2)9(10)6-5-8(3)11/h5-6H,2,4H2,1,3H3/b8-5+,9-6+.
What are the key properties of (2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene?
(2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene has a molecular weight of 174.65 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-chloro-2-fluoro-6-methylideneocta-2,4-diene is sourced from PubChem (CID 134365708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).