(2,3,6-trichlorophenyl) pentanoate

C11H11Cl3O2 — CID 154038193

IUPAC(2,3,6-trichlorophenyl) pentanoate
SMILESCCCCC(=O)Oc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl3O2/c1-2-3-4-9(15)16-11-8(13)6-5-7(12)10(11)14/h5-6H,2-4H2,1H3
InChIKeyORGATFSKNNBFFE-UHFFFAOYSA-N
MW281.57 g/mol
LogP4.74
Rot. Bonds4

About (2,3,6-trichlorophenyl) pentanoate

(2,3,6-trichlorophenyl) pentanoate (PubChem CID 154038193) has the molecular formula C11H11Cl3O2 and a molecular weight of 281.57 g/mol. Its IUPAC name is (2,3,6-trichlorophenyl) pentanoate.

Molecular Properties

Compound Name(2,3,6-trichlorophenyl) pentanoate
PubChem CID154038193
Molecular FormulaC11H11Cl3O2
Molecular Weight281.57 g/mol
Exact Mass279.98
IUPAC Name(2,3,6-trichlorophenyl) pentanoate
SMILESCCCCC(=O)Oc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl3O2/c1-2-3-4-9(15)16-11-8(13)6-5-7(12)10(11)14/h5-6H,2-4H2,1H3
InChIKeyORGATFSKNNBFFE-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713532
1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713645
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
1-O-butyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91706963
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
(4-chlorophenyl) pentanoate
CID 532709
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
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
(2,4-dibromo-6-chlorophenyl) pentanoate
CID 90878938
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trichlorophenyl) pentanoate?
The IUPAC name of (2,3,6-trichlorophenyl) pentanoate (CID 154038193) is (2,3,6-trichlorophenyl) pentanoate.
What is the SMILES notation for (2,3,6-trichlorophenyl) pentanoate?
The canonical SMILES for (2,3,6-trichlorophenyl) pentanoate is CCCCC(=O)Oc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of (2,3,6-trichlorophenyl) pentanoate?
The InChIKey is ORGATFSKNNBFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O2/c1-2-3-4-9(15)16-11-8(13)6-5-7(12)10(11)14/h5-6H,2-4H2,1H3.
What are the key properties of (2,3,6-trichlorophenyl) pentanoate?
(2,3,6-trichlorophenyl) pentanoate has a molecular weight of 281.57 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trichlorophenyl) pentanoate is sourced from PubChem (CID 154038193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).