ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate

C10H6F14O4 — CID 162534330

IUPACethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCO.O=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F14O3.C2H6O/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22;1-2-3/h;3H,2H2,1H3
InChIKeyPLSVCDISRVNDSW-UHFFFAOYSA-N
MW456.13 g/mol
LogP3.72
Rot. Bonds4

About ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate

ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 162534330) has the molecular formula C10H6F14O4 and a molecular weight of 456.13 g/mol. Its IUPAC name is ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nameethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID162534330
Molecular FormulaC10H6F14O4
Molecular Weight456.13 g/mol
Exact Mass456.00
IUPAC Nameethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCO.O=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F14O3.C2H6O/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22;1-2-3/h;3H,2H2,1H3
InChIKeyPLSVCDISRVNDSW-UHFFFAOYSA-N
XLogP3.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.13
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 156768944
2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
CID 175106578
2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697752
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
propanoyl 2,2,3,3,3-pentafluoropropanoate
CID 22105194
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
ethanol;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 174740499
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexaneperoxoic acid
CID 14492204
butane;2,2,3,3,4,4,4-heptafluorobutanoic acid
CID 173358412
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91737730
2-(2-methylpropanoyloxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 118049016

Frequently Asked Questions

What is the IUPAC name of ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 162534330) is ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCO.O=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is PLSVCDISRVNDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F14O3.C2H6O/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22;1-2-3/h;3H,2H2,1H3.
What are the key properties of ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate?
ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 456.13 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 162534330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).