5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid

C22H26O2S — CID 10043729

IUPAC5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid
SMILESC=C(c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O2S/c1-13-11-16-17(22(5,6)10-9-21(16,3)4)12-15(13)14(2)18-7-8-19(25-18)20(23)24/h7-8,11-12H,2,9-10H2,1,3-6H3,(H,23,24)
InChIKeyRXVCVOBCGBBMCP-UHFFFAOYSA-N
MW354.52 g/mol
LogP6.17
Rot. Bonds3

About 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid

5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid (PubChem CID 10043729) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid
PubChem CID10043729
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC Name5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid
SMILESC=C(c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O2S/c1-13-11-16-17(22(5,6)10-9-21(16,3)4)12-15(13)14(2)18-7-8-19(25-18)20(23)24/h7-8,11-12H,2,9-10H2,1,3-6H3,(H,23,24)
InChIKeyRXVCVOBCGBBMCP-UHFFFAOYSA-N
XLogP6.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid (CID 10043729) is 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid is C=C(c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid?
The InChIKey is RXVCVOBCGBBMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2S/c1-13-11-16-17(22(5,6)10-9-21(16,3)4)12-15(13)14(2)18-7-8-19(25-18)20(23)24/h7-8,11-12H,2,9-10H2,1,3-6H3,(H,23,24).
What are the key properties of 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid?
5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid has a molecular weight of 354.52 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 10043729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).