1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate

C19H29F7O4 — CID 91694846

IUPAC1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H29F7O4/c1-4-7-8-9-10-11-12-29-14(27)16(5-2,6-3)15(28)30-13-17(20,21)18(22,23)19(24,25)26/h4-13H2,1-3H3
InChIKeyYVNZYVKZCKJCQZ-UHFFFAOYSA-N
MW454.42 g/mol
LogP6.07
Rot. Bonds14

About 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate

1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate (PubChem CID 91694846) has the molecular formula C19H29F7O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate
PubChem CID91694846
Molecular FormulaC19H29F7O4
Molecular Weight454.42 g/mol
Exact Mass454.20
IUPAC Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H29F7O4/c1-4-7-8-9-10-11-12-29-14(27)16(5-2,6-3)15(28)30-13-17(20,21)18(22,23)19(24,25)26/h4-13H2,1-3H3
InChIKeyYVNZYVKZCKJCQZ-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 56.07
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-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91743763
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91741855
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
1-O-dodecyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
CID 91692971
2-ethyl-2-heptadecoxycarbonylbutanoic acid
CID 22468239

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate (CID 91694846) is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate is CCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate?
The InChIKey is YVNZYVKZCKJCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F7O4/c1-4-7-8-9-10-11-12-29-14(27)16(5-2,6-3)15(28)30-13-17(20,21)18(22,23)19(24,25)26/h4-13H2,1-3H3.
What are the key properties of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate?
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate has a molecular weight of 454.42 g/mol, XLogP of 6.07, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-octyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91694846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).