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

C23H28O2S — CID 6438168

IUPAC5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid
SMILESC/C(=C\c1cc(C(=O)O)cs1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28O2S/c1-14(9-17-11-16(13-26-17)21(24)25)18-12-20-19(10-15(18)2)22(3,4)7-8-23(20,5)6/h9-13H,7-8H2,1-6H3,(H,24,25)/b14-9+
InChIKeyZEDKEKWGCXBKCJ-NTEUORMPSA-N
MW368.54 g/mol
LogP6.66
Rot. Bonds3

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

5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid (PubChem CID 6438168) has the molecular formula C23H28O2S and a molecular weight of 368.54 g/mol. Its IUPAC name is 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid
PubChem CID6438168
Molecular FormulaC23H28O2S
Molecular Weight368.54 g/mol
Exact Mass368.18
IUPAC Name5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid
SMILESC/C(=C\c1cc(C(=O)O)cs1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28O2S/c1-14(9-17-11-16(13-26-17)21(24)25)18-12-20-19(10-15(18)2)22(3,4)7-8-23(20,5)6/h9-13H,7-8H2,1-6H3,(H,24,25)/b14-9+
InChIKeyZEDKEKWGCXBKCJ-NTEUORMPSA-N
XLogP6.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid (CID 6438168) is 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid is C/C(=C\c1cc(C(=O)O)cs1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid?
The InChIKey is ZEDKEKWGCXBKCJ-NTEUORMPSA-N. The full InChI is InChI=1S/C23H28O2S/c1-14(9-17-11-16(13-26-17)21(24)25)18-12-20-19(10-15(18)2)22(3,4)7-8-23(20,5)6/h9-13H,7-8H2,1-6H3,(H,24,25)/b14-9+.
What are the key properties of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid?
5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid has a molecular weight of 368.54 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 6438168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).