ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate

C9H8F10O2 — CID 87918751

IUPACethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C9H8F10O2/c1-2-21-6(20)8(16,17)9(18,19)7(14,15)4(11)3(10)5(12)13/h3-5H,2H2,1H3
InChIKeyCRVXTDIYXFULDG-UHFFFAOYSA-N
MW338.14 g/mol
LogP3.40
Rot. Bonds7

About ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate

ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate (PubChem CID 87918751) has the molecular formula C9H8F10O2 and a molecular weight of 338.14 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate
PubChem CID87918751
Molecular FormulaC9H8F10O2
Molecular Weight338.14 g/mol
Exact Mass338.04
IUPAC Nameethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C9H8F10O2/c1-2-21-6(20)8(16,17)9(18,19)7(14,15)4(11)3(10)5(12)13/h3-5H,2H2,1H3
InChIKeyCRVXTDIYXFULDG-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate?
The IUPAC name of ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate (CID 87918751) is ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate.
What is the SMILES notation for ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate?
The canonical SMILES for ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.
What is the InChIKey of ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate?
The InChIKey is CRVXTDIYXFULDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F10O2/c1-2-21-6(20)8(16,17)9(18,19)7(14,15)4(11)3(10)5(12)13/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate?
ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate has a molecular weight of 338.14 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate is sourced from PubChem (CID 87918751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).