3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid

C9H7F9O2 — CID 19744947

IUPAC3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid
SMILESC=C(C(=O)O)C(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C9H7F9O2/c1-2(7(19)20)4(11)8(15,16)9(17,18)5(12)3(10)6(13)14/h3-6H,1H2,(H,19,20)
InChIKeyGKBAWSSAJIXEMH-UHFFFAOYSA-N
MW318.14 g/mol
LogP3.18
Rot. Bonds7

About 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid

3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid (PubChem CID 19744947) has the molecular formula C9H7F9O2 and a molecular weight of 318.14 g/mol. Its IUPAC name is 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid.

Molecular Properties

Compound Name3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid
PubChem CID19744947
Molecular FormulaC9H7F9O2
Molecular Weight318.14 g/mol
Exact Mass318.03
IUPAC Name3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid
SMILESC=C(C(=O)O)C(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C9H7F9O2/c1-2(7(19)20)4(11)8(15,16)9(17,18)5(12)3(10)6(13)14/h3-6H,1H2,(H,19,20)
InChIKeyGKBAWSSAJIXEMH-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-decyl acrylic Acid
CID 5282682
2-(Perfluoro-3-methylbutyl) ethyl acrylic acid
CID 87259134
2-(4,4-Difluorocyclohexyl)prop-2-enoicacid
CID 165842557
2-Methylidenetetradecanoic acid
CID 173898
2-Methylideneundecanoic acid
CID 10442732
2-Methylideneoctanoic acid
CID 12731439
Decene-2-carboxylic acid
CID 12731440
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methylidenedecanoic acid
CID 10128141
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-methylideneundecanoic acid
CID 10311353
2-(Difluoromethylidene)heptanoic acid
CID 10845039
5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Hexadecafluoro-2-methylidene-11-(trifluoromethyl)dodecanoic acid
CID 13548437
3,3,4,4,5,5,6,6,6-Nonafluoro-2-methylidenehexanoic acid
CID 13913117

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid?
The IUPAC name of 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid (CID 19744947) is 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid.
What is the SMILES notation for 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid?
The canonical SMILES for 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid is C=C(C(=O)O)C(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.
What is the InChIKey of 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid?
The InChIKey is GKBAWSSAJIXEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F9O2/c1-2(7(19)20)4(11)8(15,16)9(17,18)5(12)3(10)6(13)14/h3-6H,1H2,(H,19,20).
What are the key properties of 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid?
3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid has a molecular weight of 318.14 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,7,8,8-nonafluoro-2-methylideneoctanoic acid is sourced from PubChem (CID 19744947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).