1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate

C18H21Cl5O4 — CID 91706265

IUPAC1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H21Cl5O4/c1-2-3-4-5-6-10-26-11(24)8-7-9-12(25)27-18-16(22)14(20)13(19)15(21)17(18)23/h2-10H2,1H3
InChIKeyOEKJGOADKAMYDC-UHFFFAOYSA-N
MW478.63 g/mol
LogP7.54
Rot. Bonds11

About 1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate

1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate (PubChem CID 91706265) has the molecular formula C18H21Cl5O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate
PubChem CID91706265
Molecular FormulaC18H21Cl5O4
Molecular Weight478.63 g/mol
Exact Mass475.99
IUPAC Name1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H21Cl5O4/c1-2-3-4-5-6-10-26-11(24)8-7-9-12(25)27-18-16(22)14(20)13(19)15(21)17(18)23/h2-10H2,1H3
InChIKeyOEKJGOADKAMYDC-UHFFFAOYSA-N
XLogP7.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 57.54
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435
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
1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate
CID 91701565
5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769
1-O-butyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91706963
1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713645
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
CID 91701439

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate (CID 91706265) is 1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate is CCCCCCCOC(=O)CCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate?
The InChIKey is OEKJGOADKAMYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl5O4/c1-2-3-4-5-6-10-26-11(24)8-7-9-12(25)27-18-16(22)14(20)13(19)15(21)17(18)23/h2-10H2,1H3.
What are the key properties of 1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate?
1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate has a molecular weight of 478.63 g/mol, XLogP of 7.54, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate is sourced from PubChem (CID 91706265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).