2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde

C15H14Cl2O — CID 89441497

IUPAC2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde
SMILESC/C=C(C(\Cl)=C/C=C(\C)Cl)/c1ccccc1C=O
InChIInChI=1S/C15H14Cl2O/c1-3-13(15(17)9-8-11(2)16)14-7-5-4-6-12(14)10-18/h3-10H,1-2H3/b11-8+,13-3-,15-9+
InChIKeyBMDMTLXCFLKTGU-AMKKGLHVSA-N
MW281.18 g/mol
LogP5.17
Rot. Bonds4

About 2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde

2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde (PubChem CID 89441497) has the molecular formula C15H14Cl2O and a molecular weight of 281.18 g/mol. Its IUPAC name is 2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde
PubChem CID89441497
Molecular FormulaC15H14Cl2O
Molecular Weight281.18 g/mol
Exact Mass280.04
IUPAC Name2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde
SMILESC/C=C(C(\Cl)=C/C=C(\C)Cl)/c1ccccc1C=O
InChIInChI=1S/C15H14Cl2O/c1-3-13(15(17)9-8-11(2)16)14-7-5-4-6-12(14)10-18/h3-10H,1-2H3/b11-8+,13-3-,15-9+
InChIKeyBMDMTLXCFLKTGU-AMKKGLHVSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.18
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde?
The IUPAC name of 2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde (CID 89441497) is 2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde.
What is the SMILES notation for 2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde?
The canonical SMILES for 2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde is C/C=C(C(\Cl)=C/C=C(\C)Cl)/c1ccccc1C=O.
What is the InChIKey of 2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde?
The InChIKey is BMDMTLXCFLKTGU-AMKKGLHVSA-N. The full InChI is InChI=1S/C15H14Cl2O/c1-3-13(15(17)9-8-11(2)16)14-7-5-4-6-12(14)10-18/h3-10H,1-2H3/b11-8+,13-3-,15-9+.
What are the key properties of 2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde?
2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde has a molecular weight of 281.18 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde is sourced from PubChem (CID 89441497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).