2,2,2-trichloroethyl 6-formyloxyhexanoate

C9H13Cl3O4 — CID 10946245

IUPAC2,2,2-trichloroethyl 6-formyloxyhexanoate
SMILESO=COCCCCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O4/c10-9(11,12)6-16-8(14)4-2-1-3-5-15-7-13/h7H,1-6H2
InChIKeyGWOJUUZEUHMPCP-UHFFFAOYSA-N
MW291.56 g/mol
LogP2.63
Rot. Bonds8

About 2,2,2-trichloroethyl 6-formyloxyhexanoate

2,2,2-trichloroethyl 6-formyloxyhexanoate (PubChem CID 10946245) has the molecular formula C9H13Cl3O4 and a molecular weight of 291.56 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 6-formyloxyhexanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 6-formyloxyhexanoate
PubChem CID10946245
Molecular FormulaC9H13Cl3O4
Molecular Weight291.56 g/mol
Exact Mass289.99
IUPAC Name2,2,2-trichloroethyl 6-formyloxyhexanoate
SMILESO=COCCCCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O4/c10-9(11,12)6-16-8(14)4-2-1-3-5-15-7-13/h7H,1-6H2
InChIKeyGWOJUUZEUHMPCP-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.56
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl 6-chlorohexanoate
CID 91714720
butyl 6-formyloxyhexanoate
CID 57230567
1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
CID 91692835
6-formyloxyhexanoic acid
CID 15269375
8-formyloxyoctanoic acid
CID 123773402
(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate
CID 90713784
1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
CID 91708058
9-formyloxynonyl octadec-9-enoate
CID 123242605
1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
CID 91704793
[6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 139240612
2,2,2-trichloroethyl 7-bromohept-5-enoate
CID 154199616
15-formyloxypentadecyl octadeca-9,12-dienoate
CID 123590775

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 6-formyloxyhexanoate?
The IUPAC name of 2,2,2-trichloroethyl 6-formyloxyhexanoate (CID 10946245) is 2,2,2-trichloroethyl 6-formyloxyhexanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 6-formyloxyhexanoate?
The canonical SMILES for 2,2,2-trichloroethyl 6-formyloxyhexanoate is O=COCCCCCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 6-formyloxyhexanoate?
The InChIKey is GWOJUUZEUHMPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O4/c10-9(11,12)6-16-8(14)4-2-1-3-5-15-7-13/h7H,1-6H2.
What are the key properties of 2,2,2-trichloroethyl 6-formyloxyhexanoate?
2,2,2-trichloroethyl 6-formyloxyhexanoate has a molecular weight of 291.56 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 6-formyloxyhexanoate is sourced from PubChem (CID 10946245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).