1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H28O2 — CID 18003143

IUPAC1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC1(C23C=CC(CC2C(=O)O)C3)CC2CC1C1CCCC21
InChIInChI=1S/C20H28O2/c1-2-19(11-13-9-16(19)15-5-3-4-14(13)15)20-7-6-12(10-20)8-17(20)18(21)22/h6-7,12-17H,2-5,8-11H2,1H3,(H,21,22)
InChIKeyRSRVMOBJSWFWIU-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.51
Rot. Bonds3

About 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 18003143) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID18003143
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC1(C23C=CC(CC2C(=O)O)C3)CC2CC1C1CCCC21
InChIInChI=1S/C20H28O2/c1-2-19(11-13-9-16(19)15-5-3-4-14(13)15)20-7-6-12(10-20)8-17(20)18(21)22/h6-7,12-17H,2-5,8-11H2,1H3,(H,21,22)
InChIKeyRSRVMOBJSWFWIU-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-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 18003143) is 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC1(C23C=CC(CC2C(=O)O)C3)CC2CC1C1CCCC21.
What is the InChIKey of 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RSRVMOBJSWFWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-2-19(11-13-9-16(19)15-5-3-4-14(13)15)20-7-6-12(10-20)8-17(20)18(21)22/h6-7,12-17H,2-5,8-11H2,1H3,(H,21,22).
What are the key properties of 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)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-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 18003143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).