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

C20H27O2- — CID 18003142

IUPAC1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
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)/p-1
InChIKeyRSRVMOBJSWFWIU-UHFFFAOYSA-M
MW299.43 g/mol
LogP3.17
Rot. Bonds3

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

1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18003142) has the molecular formula C20H27O2- and a molecular weight of 299.43 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-carboxylate.

Molecular Properties

Compound Name1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18003142
Molecular FormulaC20H27O2-
Molecular Weight299.43 g/mol
Exact Mass299.20
IUPAC Name1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
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)/p-1
InChIKeyRSRVMOBJSWFWIU-UHFFFAOYSA-M
XLogP3.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-carboxylate?
The IUPAC name of 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18003142) is 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
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-carboxylate?
The canonical SMILES for 1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate 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-carboxylate?
The InChIKey is RSRVMOBJSWFWIU-UHFFFAOYSA-M. 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)/p-1.
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-carboxylate?
1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 299.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 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-carboxylate is sourced from PubChem (CID 18003142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).