5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate

C24H31Cl3O4 — CID 91700618

IUPAC5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C24H31Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-30-22(28)14-13-15-23(29)31-21-18-19(25)17-20(26)24(21)27/h17-18H,2-10,13-16H2,1H3
InChIKeyIUPSJVYNYQRAJK-UHFFFAOYSA-N
MW489.87 g/mol
LogP7.80
Rot. Bonds14

About 5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate

5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate (PubChem CID 91700618) has the molecular formula C24H31Cl3O4 and a molecular weight of 489.87 g/mol. Its IUPAC name is 5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate
PubChem CID91700618
Molecular FormulaC24H31Cl3O4
Molecular Weight489.87 g/mol
Exact Mass488.13
IUPAC Name5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C24H31Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-30-22(28)14-13-15-23(29)31-21-18-19(25)17-20(26)24(21)27/h17-18H,2-10,13-16H2,1H3
InChIKeyIUPSJVYNYQRAJK-UHFFFAOYSA-N
XLogP7.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.87
LogP ≤ 57.80
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-propyl 4-O-(2,3,5-trichlorophenyl) butanedioate
CID 91702584
5-O-(2-bromo-4-fluorophenyl) 1-O-tridec-2-ynyl pentanedioate
CID 91700616
1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate
CID 91695101
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
CID 91705446
hept-2-ynyl hexanoate
CID 175496353
(2-amino-3,5-dichlorophenyl) pentanoate
CID 174707649
1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435
hex-2-ynyl octanoate
CID 175943917
5-O-octan-3-yl 1-O-tridec-2-ynyl pentanedioate
CID 91706986
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
1-O-hexyl 10-O-(2,3,5,6-tetrachlorophenyl) decanedioate
CID 91729363
1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
CID 91713610

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate?
The IUPAC name of 5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate (CID 91700618) is 5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate.
What is the SMILES notation for 5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate?
The canonical SMILES for 5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate is CCCCCCCCCCC#CCOC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate?
The InChIKey is IUPSJVYNYQRAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-30-22(28)14-13-15-23(29)31-21-18-19(25)17-20(26)24(21)27/h17-18H,2-10,13-16H2,1H3.
What are the key properties of 5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate?
5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate has a molecular weight of 489.87 g/mol, XLogP of 7.80, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,3,5-trichlorophenyl) 1-O-tridec-2-ynyl pentanedioate is sourced from PubChem (CID 91700618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).