3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate

C9H2F13O2- — CID 154405033

IUPAC3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate
SMILESC=C(C(=O)[O-])C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F13O2/c1-2(3(23)24)4(10,8(17,18)19)5(11,12)6(13,14)7(15,16)9(20,21)22/h1H2,(H,23,24)/p-1
InChIKeyYJFKEIOPIAUBFM-UHFFFAOYSA-M
MW389.09 g/mol
LogP3.03
Rot. Bonds5

About 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate

3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate (PubChem CID 154405033) has the molecular formula C9H2F13O2- and a molecular weight of 389.09 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate
PubChem CID154405033
Molecular FormulaC9H2F13O2-
Molecular Weight389.09 g/mol
Exact Mass388.99
IUPAC Name3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate
SMILESC=C(C(=O)[O-])C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F13O2/c1-2(3(23)24)4(10,8(17,18)19)5(11,12)6(13,14)7(15,16)9(20,21)22/h1H2,(H,23,24)/p-1
InChIKeyYJFKEIOPIAUBFM-UHFFFAOYSA-M
XLogP3.03
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.09
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

sodium 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(1,1,2,2,2-pentafluoroethyl)hexanoate
CID 138396485
ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate
CID 175429588
potassium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 4253803
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-octatriacontafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)icosanoic acid
CID 139774776
potassium 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 23684023
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
CID 23685990
lithium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23704960
CID 71299621
CID 71299621
dilithium;hydrogen phosphate;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
CID 175326107
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid
CID 169091833
zinc bis(2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate)
CID 87694788

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate?
The IUPAC name of 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate (CID 154405033) is 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate.
What is the SMILES notation for 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate?
The canonical SMILES for 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate is C=C(C(=O)[O-])C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate?
The InChIKey is YJFKEIOPIAUBFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H3F13O2/c1-2(3(23)24)4(10,8(17,18)19)5(11,12)6(13,14)7(15,16)9(20,21)22/h1H2,(H,23,24)/p-1.
What are the key properties of 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate?
3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate has a molecular weight of 389.09 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate is sourced from PubChem (CID 154405033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).