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

C18H29F5O4 — CID 91691519

IUPAC1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H29F5O4/c1-4-5-6-7-8-9-10-11-12-26-14(24)16(2,3)15(25)27-13-17(19,20)18(21,22)23/h4-13H2,1-3H3
InChIKeyOJLJEKKAAQTXIH-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.44
Rot. Bonds13

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

1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate (PubChem CID 91691519) has the molecular formula C18H29F5O4 and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
PubChem CID91691519
Molecular FormulaC18H29F5O4
Molecular Weight404.42 g/mol
Exact Mass404.20
IUPAC Name1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H29F5O4/c1-4-5-6-7-8-9-10-11-12-26-14(24)16(2,3)15(25)27-13-17(19,20)18(21,22)23/h4-13H2,1-3H3
InChIKeyOJLJEKKAAQTXIH-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.44
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-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate (CID 91691519) is 1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate is CCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
The InChIKey is OJLJEKKAAQTXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F5O4/c1-4-5-6-7-8-9-10-11-12-26-14(24)16(2,3)15(25)27-13-17(19,20)18(21,22)23/h4-13H2,1-3H3.
What are the key properties of 1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
1-O-decyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate has a molecular weight of 404.42 g/mol, XLogP of 5.44, 13 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-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91691519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).