tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate

C19H30F2O8 — CID 134837474

IUPACtetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate
SMILESCCOC(=O)CCC(CC(CC(F)(F)C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H30F2O8/c1-5-26-15(22)10-9-13(16(23)27-6-2)11-14(17(24)28-7-3)12-19(20,21)18(25)29-8-4/h13-14H,5-12H2,1-4H3
InChIKeyAJQXYEDUSZSFNK-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.67
Rot. Bonds14

About tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate

tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate (PubChem CID 134837474) has the molecular formula C19H30F2O8 and a molecular weight of 424.44 g/mol. Its IUPAC name is tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate
PubChem CID134837474
Molecular FormulaC19H30F2O8
Molecular Weight424.44 g/mol
Exact Mass424.19
IUPAC Nametetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate
SMILESCCOC(=O)CCC(CC(CC(F)(F)C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H30F2O8/c1-5-26-15(22)10-9-13(16(23)27-6-2)11-14(17(24)28-7-3)12-19(20,21)18(25)29-8-4/h13-14H,5-12H2,1-4H3
InChIKeyAJQXYEDUSZSFNK-UHFFFAOYSA-N
XLogP2.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Triethyl pentane-1,3,5-tricarboxylate
CID 96488
Ethyl 2-(trifluoromethyl)decanoate
CID 50917253
Ethyl 2-(trifluoromethyl)octanoate
CID 50917254
2,2,2-Trifluoroethyl 2-methyloctanoate
CID 89945343
Pentadecafluorooctanoic acid, 2-ethylhexyl ester
CID 91693073
Glutaric acid, 2-ethylhexyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91695596
Glutaric acid, 2-(cyclohexyl)ethyl 1,1,1-trifluoroprop-2-yl ester
CID 91697759
Glutaric acid, 1,1,1-trifluoroprop-2-yl 2-ethylhexyl ester
CID 91734287
Glutaric acid, 2,2,3,3-tetrafluoropropyl 2-ethylhexyl ester
CID 91736450
Glutaric acid, 2-(cyclohexyl)ethyl 2,2,3,3-tetrafluoropropyl ester
CID 91736452
Glutaric acid, 2,2,3,3-tetrafluoropropyl 3,7-dimethyloctyl ester
CID 91736478
Glutaric acid, 2-ethylhexyl 2,2,3,3,3-pentafluoropropyl ester
CID 91738307

Frequently Asked Questions

What is the IUPAC name of tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate?
The IUPAC name of tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate (CID 134837474) is tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate.
What is the SMILES notation for tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate?
The canonical SMILES for tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate is CCOC(=O)CCC(CC(CC(F)(F)C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate?
The InChIKey is AJQXYEDUSZSFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2O8/c1-5-26-15(22)10-9-13(16(23)27-6-2)11-14(17(24)28-7-3)12-19(20,21)18(25)29-8-4/h13-14H,5-12H2,1-4H3.
What are the key properties of tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate?
tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate has a molecular weight of 424.44 g/mol, XLogP of 2.67, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 134837474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).