3-chloro-4-methoxy-7-methylocta-1,4,6-triene

C10H15ClO — CID 123326169

IUPAC3-chloro-4-methoxy-7-methylocta-1,4,6-triene
SMILESC=CC(Cl)C(=CC=C(C)C)OC
InChIInChI=1S/C10H15ClO/c1-5-9(11)10(12-4)7-6-8(2)3/h5-7,9H,1H2,2-4H3
InChIKeyVQLIJBPXTUUYMG-UHFFFAOYSA-N
MW186.68 g/mol
LogP3.28
Rot. Bonds4

About 3-chloro-4-methoxy-7-methylocta-1,4,6-triene

3-chloro-4-methoxy-7-methylocta-1,4,6-triene (PubChem CID 123326169) has the molecular formula C10H15ClO and a molecular weight of 186.68 g/mol. Its IUPAC name is 3-chloro-4-methoxy-7-methylocta-1,4,6-triene.

Molecular Properties

Compound Name3-chloro-4-methoxy-7-methylocta-1,4,6-triene
PubChem CID123326169
Molecular FormulaC10H15ClO
Molecular Weight186.68 g/mol
Exact Mass186.08
IUPAC Name3-chloro-4-methoxy-7-methylocta-1,4,6-triene
SMILESC=CC(Cl)C(=CC=C(C)C)OC
InChIInChI=1S/C10H15ClO/c1-5-9(11)10(12-4)7-6-8(2)3/h5-7,9H,1H2,2-4H3
InChIKeyVQLIJBPXTUUYMG-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.68
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-7-methylocta-1,4,6-triene?
The IUPAC name of 3-chloro-4-methoxy-7-methylocta-1,4,6-triene (CID 123326169) is 3-chloro-4-methoxy-7-methylocta-1,4,6-triene.
What is the SMILES notation for 3-chloro-4-methoxy-7-methylocta-1,4,6-triene?
The canonical SMILES for 3-chloro-4-methoxy-7-methylocta-1,4,6-triene is C=CC(Cl)C(=CC=C(C)C)OC.
What is the InChIKey of 3-chloro-4-methoxy-7-methylocta-1,4,6-triene?
The InChIKey is VQLIJBPXTUUYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO/c1-5-9(11)10(12-4)7-6-8(2)3/h5-7,9H,1H2,2-4H3.
What are the key properties of 3-chloro-4-methoxy-7-methylocta-1,4,6-triene?
3-chloro-4-methoxy-7-methylocta-1,4,6-triene has a molecular weight of 186.68 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-7-methylocta-1,4,6-triene is sourced from PubChem (CID 123326169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).