1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate

C22H30Cl4O4 — CID 91701565

IUPAC1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)Oc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C22H30Cl4O4/c1-2-3-4-5-6-7-8-9-10-11-14-29-18(27)12-13-19(28)30-22-20(25)16(23)15-17(24)21(22)26/h15H,2-14H2,1H3
InChIKeyOCHSQRYIZBZSDX-UHFFFAOYSA-N
MW500.29 g/mol
LogP8.45
Rot. Bonds15

About 1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate

1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate (PubChem CID 91701565) has the molecular formula C22H30Cl4O4 and a molecular weight of 500.29 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate
PubChem CID91701565
Molecular FormulaC22H30Cl4O4
Molecular Weight500.29 g/mol
Exact Mass498.09
IUPAC Name1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)Oc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C22H30Cl4O4/c1-2-3-4-5-6-7-8-9-10-11-14-29-18(27)12-13-19(28)30-22-20(25)16(23)15-17(24)21(22)26/h15H,2-14H2,1H3
InChIKeyOCHSQRYIZBZSDX-UHFFFAOYSA-N
XLogP8.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.29
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
CID 91713610
1-O-hexyl 10-O-(2,3,5,6-tetrachlorophenyl) decanedioate
CID 91729363
1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
CID 91701439
1-O-butyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91706963
1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate
CID 91701592
1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate
CID 91706265
1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713645
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
CID 91705446

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate?
The IUPAC name of 1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate (CID 91701565) is 1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate?
The canonical SMILES for 1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate is CCCCCCCCCCCCOC(=O)CCC(=O)Oc1c(Cl)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate?
The InChIKey is OCHSQRYIZBZSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl4O4/c1-2-3-4-5-6-7-8-9-10-11-14-29-18(27)12-13-19(28)30-22-20(25)16(23)15-17(24)21(22)26/h15H,2-14H2,1H3.
What are the key properties of 1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate?
1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate has a molecular weight of 500.29 g/mol, XLogP of 8.45, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate is sourced from PubChem (CID 91701565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).