1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H28O2 — CID 18183698

IUPAC1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC1(C23C=CC(CC2C(=O)O)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H28O2/c1-2-20(15-6-13-5-14(8-15)9-16(20)7-13)19-4-3-12(11-19)10-17(19)18(21)22/h3-4,12-17H,2,5-11H2,1H3,(H,21,22)
InChIKeyRFEANKXTUPHSCP-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.51
Rot. Bonds3

About 1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 18183698) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID18183698
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC1(C23C=CC(CC2C(=O)O)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H28O2/c1-2-20(15-6-13-5-14(8-15)9-16(20)7-13)19-4-3-12(11-19)10-17(19)18(21)22/h3-4,12-17H,2,5-11H2,1H3,(H,21,22)
InChIKeyRFEANKXTUPHSCP-UHFFFAOYSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 18183698) is 1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC1(C23C=CC(CC2C(=O)O)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RFEANKXTUPHSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-2-20(15-6-13-5-14(8-15)9-16(20)7-13)19-4-3-12(11-19)10-17(19)18(21)22/h3-4,12-17H,2,5-11H2,1H3,(H,21,22).
What are the key properties of 1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 300.44 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-adamantyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 18183698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).