2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde

C16H18Cl4O4 — CID 54045208

IUPAC2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde
SMILESO=CCOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C16H18Cl4O4/c17-13-10-12(23-8-4-15(19)20)11-14(18)16(13)24-7-3-1-2-6-22-9-5-21/h4-5,10-11H,1-3,6-9H2
InChIKeyLPBORXRSYAVCJH-UHFFFAOYSA-N
MW416.13 g/mol
LogP5.46
Rot. Bonds12

About 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde

2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde (PubChem CID 54045208) has the molecular formula C16H18Cl4O4 and a molecular weight of 416.13 g/mol. Its IUPAC name is 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde.

Molecular Properties

Compound Name2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde
PubChem CID54045208
Molecular FormulaC16H18Cl4O4
Molecular Weight416.13 g/mol
Exact Mass414.00
IUPAC Name2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde
SMILESO=CCOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C16H18Cl4O4/c17-13-10-12(23-8-4-15(19)20)11-14(18)16(13)24-7-3-1-2-6-22-9-5-21/h4-5,10-11H,1-3,6-9H2
InChIKeyLPBORXRSYAVCJH-UHFFFAOYSA-N
XLogP5.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.13
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine
CID 54117466
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentan-1-amine
CID 22006786
(NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine
CID 18430241
2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine
CID 54013461
2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine
CID 54326942
(E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine
CID 18429424
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine
CID 54031581
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine
CID 18429969
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
CID 54077529
1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507
1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54013640

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde?
The IUPAC name of 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde (CID 54045208) is 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde.
What is the SMILES notation for 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde?
The canonical SMILES for 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde is O=CCOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde?
The InChIKey is LPBORXRSYAVCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl4O4/c17-13-10-12(23-8-4-15(19)20)11-14(18)16(13)24-7-3-1-2-6-22-9-5-21/h4-5,10-11H,1-3,6-9H2.
What are the key properties of 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde?
2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde has a molecular weight of 416.13 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde is sourced from PubChem (CID 54045208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).