1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C17H20F4O4 — CID 91710126

IUPAC1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCCCc1ccccc1
InChIInChI=1S/C17H20F4O4/c18-16(19)17(20,21)12-25-15(23)10-4-9-14(22)24-11-5-8-13-6-2-1-3-7-13/h1-3,6-7,16H,4-5,8-12H2
InChIKeyDVFQAOKJFYOLNL-UHFFFAOYSA-N
MW364.34 g/mol
LogP3.78
Rot. Bonds11

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

1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91710126) has the molecular formula C17H20F4O4 and a molecular weight of 364.34 g/mol. Its IUPAC name is 1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91710126
Molecular FormulaC17H20F4O4
Molecular Weight364.34 g/mol
Exact Mass364.13
IUPAC Name1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCCCc1ccccc1
InChIInChI=1S/C17H20F4O4/c18-16(19)17(20,21)12-25-15(23)10-4-9-14(22)24-11-5-8-13-6-2-1-3-7-13/h1-3,6-7,16H,4-5,8-12H2
InChIKeyDVFQAOKJFYOLNL-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
5-O-(2,2,3,3,3-pentafluoropropyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91727103
1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
CID 91710180
1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91709247
3-phenylpropyl 3-chloro-3-hydroxypropanoate
CID 174637826
2,2,3,3-tetrafluoropropyl 5-(2-bromoanilino)-5-oxopentanoate
CID 4274751
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate
CID 2238084
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91710126) is 1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)F)OCCCc1ccccc1.
What is the InChIKey of 1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is DVFQAOKJFYOLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4O4/c18-16(19)17(20,21)12-25-15(23)10-4-9-14(22)24-11-5-8-13-6-2-1-3-7-13/h1-3,6-7,16H,4-5,8-12H2.
What are the key properties of 1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 364.34 g/mol, XLogP of 3.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91710126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).