1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate

C18H30F4O4 — CID 91691516

IUPAC1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C18H30F4O4/c1-4-5-6-7-8-9-10-11-12-25-15(23)17(2,3)16(24)26-13-18(21,22)14(19)20/h14H,4-13H2,1-3H3
InChIKeyAVLUGEWOBUWULK-UHFFFAOYSA-N
MW386.43 g/mol
LogP5.14
Rot. Bonds14

About 1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate

1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate (PubChem CID 91691516) has the molecular formula C18H30F4O4 and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate
PubChem CID91691516
Molecular FormulaC18H30F4O4
Molecular Weight386.43 g/mol
Exact Mass386.21
IUPAC Name1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C18H30F4O4/c1-4-5-6-7-8-9-10-11-12-25-15(23)17(2,3)16(24)26-13-18(21,22)14(19)20/h14H,4-13H2,1-3H3
InChIKeyAVLUGEWOBUWULK-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate (CID 91691516) is 1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate is CCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
The InChIKey is AVLUGEWOBUWULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F4O4/c1-4-5-6-7-8-9-10-11-12-25-15(23)17(2,3)16(24)26-13-18(21,22)14(19)20/h14H,4-13H2,1-3H3.
What are the key properties of 1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate has a molecular weight of 386.43 g/mol, XLogP of 5.14, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91691516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).