3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid

C10H11F7O4 — CID 87355701

IUPAC3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid
SMILESCC(C)(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)CC(=O)O
InChIInChI=1S/C10H11F7O4/c1-7(2,6(20)21)9(14,15)10(16,17)8(12,13)4(11)3-5(18)19/h4H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVODJITNXTZGZBL-UHFFFAOYSA-N
MW328.18 g/mol
LogP2.82
Rot. Bonds7

About 3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid

3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid (PubChem CID 87355701) has the molecular formula C10H11F7O4 and a molecular weight of 328.18 g/mol. Its IUPAC name is 3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid
PubChem CID87355701
Molecular FormulaC10H11F7O4
Molecular Weight328.18 g/mol
Exact Mass328.05
IUPAC Name3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid
SMILESCC(C)(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)CC(=O)O
InChIInChI=1S/C10H11F7O4/c1-7(2,6(20)21)9(14,15)10(16,17)8(12,13)4(11)3-5(18)19/h4H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVODJITNXTZGZBL-UHFFFAOYSA-N
XLogP2.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid
CID 163324510
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecanoic acid
CID 139595127
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
2,2,3,3,4-pentamethylhexanedioic acid
CID 88799291
4,5,5-trifluorohexanoic acid
CID 174703324
4,5,5,6,6,7,7,7-octafluoro-2-methylideneheptanoic acid
CID 89253061
4,4,5,5,5-pentafluoro-3-hydroxypentanoic acid
CID 118209497
2,2,3,3,4,4,5-heptafluoroundecanoic acid
CID 175755726
carboxymethyl-(2,3,3,4,4,5,5,6,6,6-decafluorohexyl)-dimethylazanium
CID 165364686
3-amino-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid
CID 10575809
3,4-difluoro-2,2-dimethylbutanoic acid
CID 175217464
carboxymethyl-dimethyl-(2,3,3,4,4,5,5,5-octafluoropentyl)azanium
CID 165364685

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid?
The IUPAC name of 3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid (CID 87355701) is 3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid.
What is the SMILES notation for 3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid?
The canonical SMILES for 3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid is CC(C)(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)CC(=O)O.
What is the InChIKey of 3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid?
The InChIKey is VODJITNXTZGZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7O4/c1-7(2,6(20)21)9(14,15)10(16,17)8(12,13)4(11)3-5(18)19/h4H,3H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid?
3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid has a molecular weight of 328.18 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6-heptafluoro-2,2-dimethyloctanedioic acid is sourced from PubChem (CID 87355701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).