3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H15F7O3 — CID 88738523

IUPAC3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCO/C(=C\C1C(C(=O)O)C1(C)C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F7O3/c1-4-23-7(5-6-8(9(21)22)10(6,2)3)11(14,15)12(16,17)13(18,19)20/h5-6,8H,4H2,1-3H3,(H,21,22)/b7-5-
InChIKeyDXANQQSONWOVDE-ALCCZGGFSA-N
MW352.25 g/mol
LogP4.10
Rot. Bonds6

About 3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 88738523) has the molecular formula C13H15F7O3 and a molecular weight of 352.25 g/mol. Its IUPAC name is 3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID88738523
Molecular FormulaC13H15F7O3
Molecular Weight352.25 g/mol
Exact Mass352.09
IUPAC Name3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCO/C(=C\C1C(C(=O)O)C1(C)C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15F7O3/c1-4-23-7(5-6-8(9(21)22)10(6,2)3)11(14,15)12(16,17)13(18,19)20/h5-6,8H,4H2,1-3H3,(H,21,22)/b7-5-
InChIKeyDXANQQSONWOVDE-ALCCZGGFSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid
CID 20564394
3-[(Z)-3-ethoxy-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70393504
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141188505
(1R)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 68935699
trans-(1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572549
cis-(1R,3R)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572550
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
cis-(1S,3S)-3-(3-ethoxy-3-oxo-2-phenoxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139605031
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 151135881
3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57153720

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 88738523) is 3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCO/C(=C\C1C(C(=O)O)C1(C)C)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DXANQQSONWOVDE-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H15F7O3/c1-4-23-7(5-6-8(9(21)22)10(6,2)3)11(14,15)12(16,17)13(18,19)20/h5-6,8H,4H2,1-3H3,(H,21,22)/b7-5-.
What are the key properties of 3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 352.25 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 88738523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).