(2,4,5-trichlorophenyl) nonanoate

C15H19Cl3O2 — CID 14658233

IUPAC(2,4,5-trichlorophenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H19Cl3O2/c1-2-3-4-5-6-7-8-15(19)20-14-10-12(17)11(16)9-13(14)18/h9-10H,2-8H2,1H3
InChIKeyCRUCWHJNZNUXBY-UHFFFAOYSA-N
MW337.67 g/mol
LogP6.30
Rot. Bonds8

About (2,4,5-trichlorophenyl) nonanoate

(2,4,5-trichlorophenyl) nonanoate (PubChem CID 14658233) has the molecular formula C15H19Cl3O2 and a molecular weight of 337.67 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) nonanoate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) nonanoate
PubChem CID14658233
Molecular FormulaC15H19Cl3O2
Molecular Weight337.67 g/mol
Exact Mass336.05
IUPAC Name(2,4,5-trichlorophenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H19Cl3O2/c1-2-3-4-5-6-7-8-15(19)20-14-10-12(17)11(16)9-13(14)18/h9-10H,2-8H2,1H3
InChIKeyCRUCWHJNZNUXBY-UHFFFAOYSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.67
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
CID 91708765
(5-chloro-2-oxo-1H-pyridin-4-yl) octadecanoate
CID 14049594
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
(2,3,5-trimethylphenyl) octanoate
CID 177246695

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) nonanoate?
The IUPAC name of (2,4,5-trichlorophenyl) nonanoate (CID 14658233) is (2,4,5-trichlorophenyl) nonanoate.
What is the SMILES notation for (2,4,5-trichlorophenyl) nonanoate?
The canonical SMILES for (2,4,5-trichlorophenyl) nonanoate is CCCCCCCCC(=O)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2,4,5-trichlorophenyl) nonanoate?
The InChIKey is CRUCWHJNZNUXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3O2/c1-2-3-4-5-6-7-8-15(19)20-14-10-12(17)11(16)9-13(14)18/h9-10H,2-8H2,1H3.
What are the key properties of (2,4,5-trichlorophenyl) nonanoate?
(2,4,5-trichlorophenyl) nonanoate has a molecular weight of 337.67 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) nonanoate is sourced from PubChem (CID 14658233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).