1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene

C15H17Cl3O — CID 21489607

IUPAC1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene
SMILESCC/C(=C\COc1ccc(Cl)cc1)CCC=C(Cl)Cl
InChIInChI=1S/C15H17Cl3O/c1-2-12(4-3-5-15(17)18)10-11-19-14-8-6-13(16)7-9-14/h5-10H,2-4,11H2,1H3/b12-10+
InChIKeyFVYCLQLRCSBALF-ZRDIBKRKSA-N
MW319.66 g/mol
LogP6.15
Rot. Bonds7

About 1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene

1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene (PubChem CID 21489607) has the molecular formula C15H17Cl3O and a molecular weight of 319.66 g/mol. Its IUPAC name is 1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene.

Molecular Properties

Compound Name1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene
PubChem CID21489607
Molecular FormulaC15H17Cl3O
Molecular Weight319.66 g/mol
Exact Mass318.03
IUPAC Name1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene
SMILESCC/C(=C\COc1ccc(Cl)cc1)CCC=C(Cl)Cl
InChIInChI=1S/C15H17Cl3O/c1-2-12(4-3-5-15(17)18)10-11-19-14-8-6-13(16)7-9-14/h5-10H,2-4,11H2,1H3/b12-10+
InChIKeyFVYCLQLRCSBALF-ZRDIBKRKSA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.66
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene?
The IUPAC name of 1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene (CID 21489607) is 1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene.
What is the SMILES notation for 1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene?
The canonical SMILES for 1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene is CC/C(=C\COc1ccc(Cl)cc1)CCC=C(Cl)Cl.
What is the InChIKey of 1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene?
The InChIKey is FVYCLQLRCSBALF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H17Cl3O/c1-2-12(4-3-5-15(17)18)10-11-19-14-8-6-13(16)7-9-14/h5-10H,2-4,11H2,1H3/b12-10+.
What are the key properties of 1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene?
1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene has a molecular weight of 319.66 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2E)-7,7-dichloro-3-ethylhepta-2,6-dienoxy]benzene is sourced from PubChem (CID 21489607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).