1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate

C16H27Cl3O4 — CID 91692835

IUPAC1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H27Cl3O4/c1-13(2)11-22-14(20)9-7-5-3-4-6-8-10-15(21)23-12-16(17,18)19/h13H,3-12H2,1-2H3
InChIKeyAAKADIBGIUAMMB-UHFFFAOYSA-N
MW389.75 g/mol
LogP5.22
Rot. Bonds12

About 1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate

1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate (PubChem CID 91692835) has the molecular formula C16H27Cl3O4 and a molecular weight of 389.75 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
PubChem CID91692835
Molecular FormulaC16H27Cl3O4
Molecular Weight389.75 g/mol
Exact Mass388.10
IUPAC Name1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H27Cl3O4/c1-13(2)11-22-14(20)9-7-5-3-4-6-8-10-15(21)23-12-16(17,18)19/h13H,3-12H2,1-2H3
InChIKeyAAKADIBGIUAMMB-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.75
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate
CID 91701519
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
CID 91704793
2,2,2-trichloroethyl 4-methylpentanoate
CID 527273
2,2,2-trichloroethyl 6-chlorohexanoate
CID 91714720
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate
CID 91729136
1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
CID 91708058
2-methylpropyl 6-(methylamino)hexanoate
CID 135294168
2-methylpropyl 5-methoxypentanoate
CID 134561762
2,2,2-trichloroethyl 6-formyloxyhexanoate
CID 10946245
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate (CID 91692835) is 1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate is CC(C)COC(=O)CCCCCCCCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate?
The InChIKey is AAKADIBGIUAMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Cl3O4/c1-13(2)11-22-14(20)9-7-5-3-4-6-8-10-15(21)23-12-16(17,18)19/h13H,3-12H2,1-2H3.
What are the key properties of 1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate?
1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate has a molecular weight of 389.75 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate is sourced from PubChem (CID 91692835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).