3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid

C10H9F9O2 — CID 175341912

IUPAC3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid
SMILESCCC(=C(C)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F9O2/c1-3-5(4(2)6(20)21)7(11,12)8(13,14)9(15,16)10(17,18)19/h3H2,1-2H3,(H,20,21)
InChIKeyWMSHRAVRZKRXTP-UHFFFAOYSA-N
MW332.16 g/mol
LogP4.27
Rot. Bonds5

About 3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid

3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid (PubChem CID 175341912) has the molecular formula C10H9F9O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid
PubChem CID175341912
Molecular FormulaC10H9F9O2
Molecular Weight332.16 g/mol
Exact Mass332.05
IUPAC Name3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid
SMILESCCC(=C(C)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F9O2/c1-3-5(4(2)6(20)21)7(11,12)8(13,14)9(15,16)10(17,18)19/h3H2,1-2H3,(H,20,21)
InChIKeyWMSHRAVRZKRXTP-UHFFFAOYSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 54.27
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

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CID 150733821
ethanol;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
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methanol;2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid
CID 175541225
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
butane;2,2,3,3,4,4,4-heptafluorobutanoic acid
CID 173358412
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluoro-10-methylidenedodecane
CID 175317846
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
CID 162574221
CID 87197616
CID 87197616
silver;2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
CID 142472251
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
CID 87460602
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid
CID 122236803

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid?
The IUPAC name of 3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid (CID 175341912) is 3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid.
What is the SMILES notation for 3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid?
The canonical SMILES for 3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid is CCC(=C(C)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid?
The InChIKey is WMSHRAVRZKRXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F9O2/c1-3-5(4(2)6(20)21)7(11,12)8(13,14)9(15,16)10(17,18)19/h3H2,1-2H3,(H,20,21).
What are the key properties of 3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid?
3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid has a molecular weight of 332.16 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,4,5,5,6,6,7,7,7-nonafluoro-2-methylhept-2-enoic acid is sourced from PubChem (CID 175341912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).