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

C20H33F5O4 — CID 91692971

IUPAC1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F5O4/c1-4-5-6-7-8-9-10-11-12-13-14-28-16(26)18(2,3)17(27)29-15-19(21,22)20(23,24)25/h4-15H2,1-3H3
InChIKeyZPHDXQYRMXXVLC-UHFFFAOYSA-N
MW432.47 g/mol
LogP6.22
Rot. Bonds15

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

1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate (PubChem CID 91692971) has the molecular formula C20H33F5O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
PubChem CID91692971
Molecular FormulaC20H33F5O4
Molecular Weight432.47 g/mol
Exact Mass432.23
IUPAC Name1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H33F5O4/c1-4-5-6-7-8-9-10-11-12-13-14-28-16(26)18(2,3)17(27)29-15-19(21,22)20(23,24)25/h4-15H2,1-3H3
InChIKeyZPHDXQYRMXXVLC-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 56.22
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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Related Compounds

1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-(2,2-dimethylpropyl) 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714541
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate
CID 153438657
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91694846
dihexyl 2,2-difluoropropanedioate
CID 154336764

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate (CID 91692971) is 1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate is CCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
The InChIKey is ZPHDXQYRMXXVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F5O4/c1-4-5-6-7-8-9-10-11-12-13-14-28-16(26)18(2,3)17(27)29-15-19(21,22)20(23,24)25/h4-15H2,1-3H3.
What are the key properties of 1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate has a molecular weight of 432.47 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91692971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).