(2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid

C22H28O2S — CID 14776661

IUPAC(2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CC(C)(C)S2)=C\C(=O)O
InChIInChI=1S/C22H28O2S/c1-15(12-20(23)24)8-7-9-16(2)17-10-11-19-18(13-17)21(3,4)14-22(5,6)25-19/h7-13H,14H2,1-6H3,(H,23,24)/b8-7+,15-12+,16-9+
InChIKeyAZAVERMNZXAAIZ-ZLLKFVMWSA-N
MW356.53 g/mol
LogP6.23
Rot. Bonds4

About (2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid

(2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid (PubChem CID 14776661) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is (2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid
PubChem CID14776661
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Name(2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CC(C)(C)S2)=C\C(=O)O
InChIInChI=1S/C22H28O2S/c1-15(12-20(23)24)8-7-9-16(2)17-10-11-19-18(13-17)21(3,4)14-22(5,6)25-19/h7-13H,14H2,1-6H3,(H,23,24)/b8-7+,15-12+,16-9+
InChIKeyAZAVERMNZXAAIZ-ZLLKFVMWSA-N
XLogP6.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid (CID 14776661) is (2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid is CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CC(C)(C)S2)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid?
The InChIKey is AZAVERMNZXAAIZ-ZLLKFVMWSA-N. The full InChI is InChI=1S/C22H28O2S/c1-15(12-20(23)24)8-7-9-16(2)17-10-11-19-18(13-17)21(3,4)14-22(5,6)25-19/h7-13H,14H2,1-6H3,(H,23,24)/b8-7+,15-12+,16-9+.
What are the key properties of (2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid?
(2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid has a molecular weight of 356.53 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-3-methyl-7-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 14776661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).