5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid

C21H22O2S — CID 70476716

IUPAC5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid
SMILESCc1cc2c(cc1/C=C\c1ccc(C(=O)O)s1)C1(C)CCC2(C)C1
InChIInChI=1S/C21H22O2S/c1-13-10-16-17(21(3)9-8-20(16,2)12-21)11-14(13)4-5-15-6-7-18(24-15)19(22)23/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)/b5-4-
InChIKeyCPAWYBOIKVOONE-PLNGDYQASA-N
MW338.47 g/mol
LogP5.64
Rot. Bonds3

About 5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid

5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid (PubChem CID 70476716) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid
PubChem CID70476716
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid
SMILESCc1cc2c(cc1/C=C\c1ccc(C(=O)O)s1)C1(C)CCC2(C)C1
InChIInChI=1S/C21H22O2S/c1-13-10-16-17(21(3)9-8-20(16,2)12-21)11-14(13)4-5-15-6-7-18(24-15)19(22)23/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)/b5-4-
InChIKeyCPAWYBOIKVOONE-PLNGDYQASA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid (CID 70476716) is 5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid is Cc1cc2c(cc1/C=C\c1ccc(C(=O)O)s1)C1(C)CCC2(C)C1.
What is the InChIKey of 5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid?
The InChIKey is CPAWYBOIKVOONE-PLNGDYQASA-N. The full InChI is InChI=1S/C21H22O2S/c1-13-10-16-17(21(3)9-8-20(16,2)12-21)11-14(13)4-5-15-6-7-18(24-15)19(22)23/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)/b5-4-.
What are the key properties of 5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid?
5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid has a molecular weight of 338.47 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(1,5,8-trimethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)ethenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70476716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).