3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene

C23H26F6O2 — CID 87997145

IUPAC3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene
SMILESCC1(C(=O)O)C2C=CC(C2)C1C1C2CC3CC(C2)CC1C3.FC1=C(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H26O2.C4F6/c1-19(18(20)21)15-3-2-12(9-15)17(19)16-13-5-10-4-11(7-13)8-14(16)6-10;5-1-2(6)4(9,10)3(1,7)8/h2-3,10-17H,4-9H2,1H3,(H,20,21);
InChIKeyMWHHNYOVJLBFBV-UHFFFAOYSA-N
MW448.45 g/mol
LogP6.39
Rot. Bonds2

About 3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene

3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene (PubChem CID 87997145) has the molecular formula C23H26F6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene.

Molecular Properties

Compound Name3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene
PubChem CID87997145
Molecular FormulaC23H26F6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene
SMILESCC1(C(=O)O)C2C=CC(C2)C1C1C2CC3CC(C2)CC1C3.FC1=C(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H26O2.C4F6/c1-19(18(20)21)15-3-2-12(9-15)17(19)16-13-5-10-4-11(7-13)8-14(16)6-10;5-1-2(6)4(9,10)3(1,7)8/h2-3,10-17H,4-9H2,1H3,(H,20,21);
InChIKeyMWHHNYOVJLBFBV-UHFFFAOYSA-N
XLogP6.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene?
The IUPAC name of 3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene (CID 87997145) is 3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene.
What is the SMILES notation for 3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene?
The canonical SMILES for 3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene is CC1(C(=O)O)C2C=CC(C2)C1C1C2CC3CC(C2)CC1C3.FC1=C(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene?
The InChIKey is MWHHNYOVJLBFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2.C4F6/c1-19(18(20)21)15-3-2-12(9-15)17(19)16-13-5-10-4-11(7-13)8-14(16)6-10;5-1-2(6)4(9,10)3(1,7)8/h2-3,10-17H,4-9H2,1H3,(H,20,21);.
What are the key properties of 3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene?
3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene has a molecular weight of 448.45 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene is sourced from PubChem (CID 87997145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).