(E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid

C30H28O3S — CID 19390141

IUPAC(E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid
SMILESCOC(C)(C)C#C/C=C/C/C(=C\c1cccc(/C=C/c2cccc(-c3ccsc3)c2)c1)C(=O)O
InChIInChI=1S/C30H28O3S/c1-30(2,33-3)17-6-4-5-12-27(29(31)32)21-25-11-7-9-23(19-25)14-15-24-10-8-13-26(20-24)28-16-18-34-22-28/h4-5,7-11,13-16,18-22H,12H2,1-3H3,(H,31,32)/b5-4+,15-14+,27-21+
InChIKeySYCBDRKUTYYDJN-ILYCNGKQSA-N
MW468.62 g/mol
LogP7.43
Rot. Bonds8

About (E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid

(E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid (PubChem CID 19390141) has the molecular formula C30H28O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is (E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid.

Molecular Properties

Compound Name(E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid
PubChem CID19390141
Molecular FormulaC30H28O3S
Molecular Weight468.62 g/mol
Exact Mass468.18
IUPAC Name(E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid
SMILESCOC(C)(C)C#C/C=C/C/C(=C\c1cccc(/C=C/c2cccc(-c3ccsc3)c2)c1)C(=O)O
InChIInChI=1S/C30H28O3S/c1-30(2,33-3)17-6-4-5-12-27(29(31)32)21-25-11-7-9-23(19-25)14-15-24-10-8-13-26(20-24)28-16-18-34-22-28/h4-5,7-11,13-16,18-22H,12H2,1-3H3,(H,31,32)/b5-4+,15-14+,27-21+
InChIKeySYCBDRKUTYYDJN-ILYCNGKQSA-N
XLogP7.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid?
The IUPAC name of (E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid (CID 19390141) is (E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid.
What is the SMILES notation for (E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid?
The canonical SMILES for (E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid is COC(C)(C)C#C/C=C/C/C(=C\c1cccc(/C=C/c2cccc(-c3ccsc3)c2)c1)C(=O)O.
What is the InChIKey of (E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid?
The InChIKey is SYCBDRKUTYYDJN-ILYCNGKQSA-N. The full InChI is InChI=1S/C30H28O3S/c1-30(2,33-3)17-6-4-5-12-27(29(31)32)21-25-11-7-9-23(19-25)14-15-24-10-8-13-26(20-24)28-16-18-34-22-28/h4-5,7-11,13-16,18-22H,12H2,1-3H3,(H,31,32)/b5-4+,15-14+,27-21+.
What are the key properties of (E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid?
(E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid has a molecular weight of 468.62 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid is sourced from PubChem (CID 19390141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).