3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid

C15H21FO2 — CID 67320771

IUPAC3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid
SMILESCCC1C2CC3CC(C2)CC1(C=C(F)C(=O)O)C3
InChIInChI=1S/C15H21FO2/c1-2-12-11-4-9-3-10(5-11)7-15(12,6-9)8-13(16)14(17)18/h8-12H,2-7H2,1H3,(H,17,18)
InChIKeyCJYIXZVIUISJAN-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.78
Rot. Bonds3

About 3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid

3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid (PubChem CID 67320771) has the molecular formula C15H21FO2 and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid
PubChem CID67320771
Molecular FormulaC15H21FO2
Molecular Weight252.33 g/mol
Exact Mass252.15
IUPAC Name3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid
SMILESCCC1C2CC3CC(C2)CC1(C=C(F)C(=O)O)C3
InChIInChI=1S/C15H21FO2/c1-2-12-11-4-9-3-10(5-11)7-15(12,6-9)8-13(16)14(17)18/h8-12H,2-7H2,1H3,(H,17,18)
InChIKeyCJYIXZVIUISJAN-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(adamantan-1-yl)but-2-enoic acid
CID 5713332
3-(1-Adamantyl)but-2-enoic acid
CID 2802824
3-(1-Adamantyl)-2-(fluoromethyl)prop-2-enoic acid
CID 66725708
3-(2-Ethyl-2-adamantyl)-2-fluoroprop-2-enoic acid
CID 67320772
2-Fluoro-3-(2-methyl-1-adamantyl)prop-2-enoic acid
CID 67321923
2-Fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid
CID 67321925
3-(1-Adamantyl)-2-(trifluoromethyl)prop-2-enoic acid
CID 69968116
3-(1-Ethyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid
CID 70117554
3-(1-Methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid
CID 70117846
3-(2-Ethyl-1-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid
CID 70124656
3-(2-Ethyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid
CID 70124657
3-(2-Methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid
CID 71008732

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid (CID 67320771) is 3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid is CCC1C2CC3CC(C2)CC1(C=C(F)C(=O)O)C3.
What is the InChIKey of 3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid?
The InChIKey is CJYIXZVIUISJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO2/c1-2-12-11-4-9-3-10(5-11)7-15(12,6-9)8-13(16)14(17)18/h8-12H,2-7H2,1H3,(H,17,18).
What are the key properties of 3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid?
3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid has a molecular weight of 252.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 67320771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).