4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate

C17H28BrF3O4 — CID 91740449

IUPAC4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C17H28BrF3O4/c1-3-4-5-6-7-8-9-13(2)24-15(22)10-11-16(23)25-14(12-18)17(19,20)21/h13-14H,3-12H2,1-2H3
InChIKeyKQNBOZGQZUYGOF-UHFFFAOYSA-N
MW433.31 g/mol
LogP5.32
Rot. Bonds13

About 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate

4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate (PubChem CID 91740449) has the molecular formula C17H28BrF3O4 and a molecular weight of 433.31 g/mol. Its IUPAC name is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate.

Molecular Properties

Compound Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate
PubChem CID91740449
Molecular FormulaC17H28BrF3O4
Molecular Weight433.31 g/mol
Exact Mass432.11
IUPAC Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C17H28BrF3O4/c1-3-4-5-6-7-8-9-13(2)24-15(22)10-11-16(23)25-14(12-18)17(19,20)21/h13-14H,3-12H2,1-2H3
InChIKeyKQNBOZGQZUYGOF-UHFFFAOYSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.32
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

4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
tetradecan-2-yl 6-bromohexanoate
CID 534466
1-O-decan-2-yl 4-O-heptan-4-yl butanedioate
CID 91702293
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
heptadecan-2-yl tetradecanoate
CID 54293612
[(2R)-heptan-2-yl] 4-oxononanoate
CID 118050913
pentadecan-2-yl 2-bromoacetate
CID 536336

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate?
The IUPAC name of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate (CID 91740449) is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate.
What is the SMILES notation for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate?
The canonical SMILES for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate is CCCCCCCCC(C)OC(=O)CCC(=O)OC(CBr)C(F)(F)F.
What is the InChIKey of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate?
The InChIKey is KQNBOZGQZUYGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrF3O4/c1-3-4-5-6-7-8-9-13(2)24-15(22)10-11-16(23)25-14(12-18)17(19,20)21/h13-14H,3-12H2,1-2H3.
What are the key properties of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate?
4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate has a molecular weight of 433.31 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate is sourced from PubChem (CID 91740449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).