(2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid

C15H16O2S — CID 15160093

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid
SMILESCC(/C=C/c1ccsc1)=C\C=C\C(C)=C\C(=O)O
InChIInChI=1S/C15H16O2S/c1-12(6-7-14-8-9-18-11-14)4-3-5-13(2)10-15(16)17/h3-11H,1-2H3,(H,16,17)/b5-3+,7-6+,12-4+,13-10+
InChIKeyCRFLNXLOCWHSMY-PMNVYQSESA-N
MW260.36 g/mol
LogP4.29
Rot. Bonds5

About (2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid (PubChem CID 15160093) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid
PubChem CID15160093
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid
SMILESCC(/C=C/c1ccsc1)=C\C=C\C(C)=C\C(=O)O
InChIInChI=1S/C15H16O2S/c1-12(6-7-14-8-9-18-11-14)4-3-5-13(2)10-15(16)17/h3-11H,1-2H3,(H,16,17)/b5-3+,7-6+,12-4+,13-10+
InChIKeyCRFLNXLOCWHSMY-PMNVYQSESA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.29
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,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid (CID 15160093) is (2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid is CC(/C=C/c1ccsc1)=C\C=C\C(C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid?
The InChIKey is CRFLNXLOCWHSMY-PMNVYQSESA-N. The full InChI is InChI=1S/C15H16O2S/c1-12(6-7-14-8-9-18-11-14)4-3-5-13(2)10-15(16)17/h3-11H,1-2H3,(H,16,17)/b5-3+,7-6+,12-4+,13-10+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid has a molecular weight of 260.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 15160093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).