ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate

C25H32Cl2O5 — CID 173392107

IUPACethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate
SMILESCCOC(=O)C(OC(=O)C(Cl)Oc1ccc(Cl)cc1)C(C)=CCC=C(C)CCC=C(C)C
InChIInChI=1S/C25H32Cl2O5/c1-6-30-24(28)22(19(5)12-8-11-18(4)10-7-9-17(2)3)32-25(29)23(27)31-21-15-13-20(26)14-16-21/h9,11-16,22-23H,6-8,10H2,1-5H3
InChIKeyGBFFLSKLYKIXGT-UHFFFAOYSA-N
MW483.43 g/mol
LogP6.79
Rot. Bonds12

About ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate

ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate (PubChem CID 173392107) has the molecular formula C25H32Cl2O5 and a molecular weight of 483.43 g/mol. Its IUPAC name is ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate
PubChem CID173392107
Molecular FormulaC25H32Cl2O5
Molecular Weight483.43 g/mol
Exact Mass482.16
IUPAC Nameethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate
SMILESCCOC(=O)C(OC(=O)C(Cl)Oc1ccc(Cl)cc1)C(C)=CCC=C(C)CCC=C(C)C
InChIInChI=1S/C25H32Cl2O5/c1-6-30-24(28)22(19(5)12-8-11-18(4)10-7-9-17(2)3)32-25(29)23(27)31-21-15-13-20(26)14-16-21/h9,11-16,22-23H,6-8,10H2,1-5H3
InChIKeyGBFFLSKLYKIXGT-UHFFFAOYSA-N
XLogP6.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate with MolForge

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Related Compounds

1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid
CID 141174613
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840
ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749372
[(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate
CID 141115930
sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate
CID 141174653
ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate
CID 129384042
ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
CID 54386111
ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate
CID 18402082
(2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid
CID 89308595
sodium 2-chloro-2-(4-chlorophenoxy)acetate
CID 53400621
(E)-1-(4-chlorophenyl)-N-[(2E)-3,7-dimethylocta-2,6-dienoxy]methanimine
CID 10803535

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate?
The IUPAC name of ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate (CID 173392107) is ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate.
What is the SMILES notation for ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate?
The canonical SMILES for ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate is CCOC(=O)C(OC(=O)C(Cl)Oc1ccc(Cl)cc1)C(C)=CCC=C(C)CCC=C(C)C.
What is the InChIKey of ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate?
The InChIKey is GBFFLSKLYKIXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2O5/c1-6-30-24(28)22(19(5)12-8-11-18(4)10-7-9-17(2)3)32-25(29)23(27)31-21-15-13-20(26)14-16-21/h9,11-16,22-23H,6-8,10H2,1-5H3.
What are the key properties of ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate?
ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate has a molecular weight of 483.43 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-2-(4-chlorophenoxy)acetyl]oxy-3,7,11-trimethyldodeca-3,6,10-trienoate is sourced from PubChem (CID 173392107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).