4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate

C18H23Cl3O4 — CID 91740618

IUPAC4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate
SMILESCCCCC(CCC)OC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H23Cl3O4/c1-3-5-7-13(6-4-2)24-16(22)8-9-17(23)25-18-14(20)10-12(19)11-15(18)21/h10-11,13H,3-9H2,1-2H3
InChIKeyQPYNTJPEASHUNO-UHFFFAOYSA-N
MW409.74 g/mol
LogP6.23
Rot. Bonds10

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

4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate (PubChem CID 91740618) has the molecular formula C18H23Cl3O4 and a molecular weight of 409.74 g/mol. Its IUPAC name is 4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate.

Molecular Properties

Compound Name4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate
PubChem CID91740618
Molecular FormulaC18H23Cl3O4
Molecular Weight409.74 g/mol
Exact Mass408.07
IUPAC Name4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate
SMILESCCCCC(CCC)OC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H23Cl3O4/c1-3-5-7-13(6-4-2)24-16(22)8-9-17(23)25-18-14(20)10-12(19)11-15(18)21/h10-11,13H,3-9H2,1-2H3
InChIKeyQPYNTJPEASHUNO-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate
CID 91736515
dioctan-4-yl decanedioate
CID 89406892
octan-4-yl octadecanoate
CID 57168711
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 14747462
pentadecan-8-yl butanoate
CID 164875629
nonan-5-yl octanoate
CID 175395766
decan-4-yl 4-chlorohexa-4,5-dienoate
CID 170618796
octan-4-yl hexadecanoate;propan-2-yl hexadecanoate
CID 159562014
1-O-(2,2-dichloroethyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91703008
dodecan-5-yl nonanoate
CID 86190865

Frequently Asked Questions

What is the IUPAC name of 4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate?
The IUPAC name of 4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate (CID 91740618) is 4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate.
What is the SMILES notation for 4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate?
The canonical SMILES for 4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate is CCCCC(CCC)OC(=O)CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate?
The InChIKey is QPYNTJPEASHUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl3O4/c1-3-5-7-13(6-4-2)24-16(22)8-9-17(23)25-18-14(20)10-12(19)11-15(18)21/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate?
4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate has a molecular weight of 409.74 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-octan-4-yl 1-O-(2,4,6-trichlorophenyl) butanedioate is sourced from PubChem (CID 91740618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).