3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid

C19H20O2S — CID 143762582

IUPAC3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid
SMILESC/C=C\C(=C/C=C(\C)CC)c1csc2ccc(C(=O)O)cc12
InChIInChI=1S/C19H20O2S/c1-4-6-14(8-7-13(3)5-2)17-12-22-18-10-9-15(19(20)21)11-16(17)18/h4,6-12H,5H2,1-3H3,(H,20,21)/b6-4-,13-7+,14-8+
InChIKeyXFNBXOUVPGFXGL-ULQNLPGHSA-N
MW312.43 g/mol
LogP5.92
Rot. Bonds5

About 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid

3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid (PubChem CID 143762582) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid
PubChem CID143762582
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid
SMILESC/C=C\C(=C/C=C(\C)CC)c1csc2ccc(C(=O)O)cc12
InChIInChI=1S/C19H20O2S/c1-4-6-14(8-7-13(3)5-2)17-12-22-18-10-9-15(19(20)21)11-16(17)18/h4,6-12H,5H2,1-3H3,(H,20,21)/b6-4-,13-7+,14-8+
InChIKeyXFNBXOUVPGFXGL-ULQNLPGHSA-N
XLogP5.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.43
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid (CID 143762582) is 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid is C/C=C\C(=C/C=C(\C)CC)c1csc2ccc(C(=O)O)cc12.
What is the InChIKey of 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid?
The InChIKey is XFNBXOUVPGFXGL-ULQNLPGHSA-N. The full InChI is InChI=1S/C19H20O2S/c1-4-6-14(8-7-13(3)5-2)17-12-22-18-10-9-15(19(20)21)11-16(17)18/h4,6-12H,5H2,1-3H3,(H,20,21)/b6-4-,13-7+,14-8+.
What are the key properties of 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid?
3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid has a molecular weight of 312.43 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 143762582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).