4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate

C18H23Cl3O4 — CID 91693170

IUPAC4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCC(COC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)CC(C)(C)C
InChIInChI=1S/C18H23Cl3O4/c1-11(9-18(2,3)4)10-24-15(22)5-6-16(23)25-17-13(20)7-12(19)8-14(17)21/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyKCYLYFNPPOGEIA-UHFFFAOYSA-N
MW409.74 g/mol
LogP5.95
Rot. Bonds7

About 4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate

4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate (PubChem CID 91693170) has the molecular formula C18H23Cl3O4 and a molecular weight of 409.74 g/mol. Its IUPAC name is 4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
PubChem CID91693170
Molecular FormulaC18H23Cl3O4
Molecular Weight409.74 g/mol
Exact Mass408.07
IUPAC Name4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCC(COC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)CC(C)(C)C
InChIInChI=1S/C18H23Cl3O4/c1-11(9-18(2,3)4)10-24-15(22)5-6-16(23)25-17-13(20)7-12(19)8-14(17)21/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyKCYLYFNPPOGEIA-UHFFFAOYSA-N
XLogP5.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The IUPAC name of 4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate (CID 91693170) is 4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate.
What is the SMILES notation for 4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The canonical SMILES for 4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate is CC(COC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)CC(C)(C)C.
What is the InChIKey of 4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The InChIKey is KCYLYFNPPOGEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl3O4/c1-11(9-18(2,3)4)10-24-15(22)5-6-16(23)25-17-13(20)7-12(19)8-14(17)21/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate has a molecular weight of 409.74 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,4,6-trichlorophenyl) 1-O-(2,4,4-trimethylpentyl) butanedioate is sourced from PubChem (CID 91693170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).