1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C16H25ClF4O4 — CID 91709247

IUPAC1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCCCCCCCCCl
InChIInChI=1S/C16H25ClF4O4/c17-10-5-3-1-2-4-6-11-24-13(22)8-7-9-14(23)25-12-16(20,21)15(18)19/h15H,1-12H2
InChIKeySPMOJZIGRAGHQA-UHFFFAOYSA-N
MW392.82 g/mol
LogP4.72
Rot. Bonds15

About 1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91709247) has the molecular formula C16H25ClF4O4 and a molecular weight of 392.82 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91709247
Molecular FormulaC16H25ClF4O4
Molecular Weight392.82 g/mol
Exact Mass392.14
IUPAC Name1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCCCCCCCCCl
InChIInChI=1S/C16H25ClF4O4/c17-10-5-3-1-2-4-6-11-24-13(22)8-7-9-14(23)25-12-16(20,21)15(18)19/h15H,1-12H2
InChIKeySPMOJZIGRAGHQA-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 54.72
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-O-(2,2,3,3,3-pentafluoropropyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91727103
1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91709034
1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734867
bis(4-chlorobutyl) hexanedioate
CID 21195037
1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91710126
bis(4-chlorobutyl) butanedioate
CID 87755662
2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
CID 91740328
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91739714
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91709247) is 1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)F)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is SPMOJZIGRAGHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClF4O4/c17-10-5-3-1-2-4-6-11-24-13(22)8-7-9-14(23)25-12-16(20,21)15(18)19/h15H,1-12H2.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 392.82 g/mol, XLogP of 4.72, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91709247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).