1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate

C17H29F3O4 — CID 91693656

IUPAC1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C17H29F3O4/c1-5-8-9-10-11-12-23-14(21)16(6-2,7-3)15(22)24-13(4)17(18,19)20/h13H,5-12H2,1-4H3
InChIKeyJCZGOAUZRBUVAU-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.80
Rot. Bonds11

About 1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate

1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate (PubChem CID 91693656) has the molecular formula C17H29F3O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
PubChem CID91693656
Molecular FormulaC17H29F3O4
Molecular Weight354.41 g/mol
Exact Mass354.20
IUPAC Name1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C17H29F3O4/c1-5-8-9-10-11-12-23-14(21)16(6-2,7-3)15(22)24-13(4)17(18,19)20/h13H,5-12H2,1-4H3
InChIKeyJCZGOAUZRBUVAU-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.80
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'}

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Related Compounds

Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl hexyl ester
CID 91691552
Diethylmalonic acid, hexyl 2,2,3,3-tetrafluoropropyl ester
CID 91691553
Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl pentyl ester
CID 91691564
Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl nonyl ester
CID 91691872
Diethylmalonic acid, 2-fluoroethyl hexyl ester
CID 91691962
Diethylmalonic acid, pentyl 1,1,1-trifluoroprop-2-yl ester
CID 91691985
Diethylmalonic acid, hexyl 1,1,1-trifluoroprop-2-yl ester
CID 91691986
Diethylmalonic acid, hexyl 2,2,3,3,3-pentafluoropropyl ester
CID 91692029
Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl hexyl ester
CID 91692065
Diethylmalonic acid, pentyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91692081
Diethylmalonic acid, hexyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91692082
Diethylmalonic acid, heptyl 2,2,3,3-tetrafluoropropyl ester
CID 91692914

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate (CID 91693656) is 1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate is CCCCCCCOC(=O)C(CC)(CC)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The InChIKey is JCZGOAUZRBUVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O4/c1-5-8-9-10-11-12-23-14(21)16(6-2,7-3)15(22)24-13(4)17(18,19)20/h13H,5-12H2,1-4H3.
What are the key properties of 1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate has a molecular weight of 354.41 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91693656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).