1,3-dichloro-2-[(E)-hept-1-enyl]benzene

C13H16Cl2 — CID 20721002

IUPAC1,3-dichloro-2-[(E)-hept-1-enyl]benzene
SMILESCCCCC/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2/c1-2-3-4-5-6-8-11-12(14)9-7-10-13(11)15/h6-10H,2-5H2,1H3/b8-6+
InChIKeyZOJZGYFRFNGYLG-SOFGYWHQSA-N
MW243.18 g/mol
LogP5.59
Rot. Bonds5

About 1,3-dichloro-2-[(E)-hept-1-enyl]benzene

1,3-dichloro-2-[(E)-hept-1-enyl]benzene (PubChem CID 20721002) has the molecular formula C13H16Cl2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 1,3-dichloro-2-[(E)-hept-1-enyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[(E)-hept-1-enyl]benzene
PubChem CID20721002
Molecular FormulaC13H16Cl2
Molecular Weight243.18 g/mol
Exact Mass242.06
IUPAC Name1,3-dichloro-2-[(E)-hept-1-enyl]benzene
SMILESCCCCC/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2/c1-2-3-4-5-6-8-11-12(14)9-7-10-13(11)15/h6-10H,2-5H2,1H3/b8-6+
InChIKeyZOJZGYFRFNGYLG-SOFGYWHQSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.18
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[(E)-hept-1-enyl]benzene?
The IUPAC name of 1,3-dichloro-2-[(E)-hept-1-enyl]benzene (CID 20721002) is 1,3-dichloro-2-[(E)-hept-1-enyl]benzene.
What is the SMILES notation for 1,3-dichloro-2-[(E)-hept-1-enyl]benzene?
The canonical SMILES for 1,3-dichloro-2-[(E)-hept-1-enyl]benzene is CCCCC/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-[(E)-hept-1-enyl]benzene?
The InChIKey is ZOJZGYFRFNGYLG-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H16Cl2/c1-2-3-4-5-6-8-11-12(14)9-7-10-13(11)15/h6-10H,2-5H2,1H3/b8-6+.
What are the key properties of 1,3-dichloro-2-[(E)-hept-1-enyl]benzene?
1,3-dichloro-2-[(E)-hept-1-enyl]benzene has a molecular weight of 243.18 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[(E)-hept-1-enyl]benzene is sourced from PubChem (CID 20721002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).