5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid

C15H18O3 — CID 6382798

IUPAC5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid
SMILESC=C/C(C)=C/CC/C(C)=C/c1cc(C(=O)O)co1
InChIInChI=1S/C15H18O3/c1-4-11(2)6-5-7-12(3)8-14-9-13(10-18-14)15(16)17/h4,6,8-10H,1,5,7H2,2-3H3,(H,16,17)/b11-6+,12-8+
InChIKeyCWSVEYKHSSZGRW-DECBNBDHSA-N
MW246.31 g/mol
LogP4.29
Rot. Bonds6

About 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid

5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid (PubChem CID 6382798) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid
PubChem CID6382798
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid
SMILESC=C/C(C)=C/CC/C(C)=C/c1cc(C(=O)O)co1
InChIInChI=1S/C15H18O3/c1-4-11(2)6-5-7-12(3)8-14-9-13(10-18-14)15(16)17/h4,6,8-10H,1,5,7H2,2-3H3,(H,16,17)/b11-6+,12-8+
InChIKeyCWSVEYKHSSZGRW-DECBNBDHSA-N
XLogP4.29
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid (CID 6382798) is 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid is C=C/C(C)=C/CC/C(C)=C/c1cc(C(=O)O)co1.
What is the InChIKey of 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid?
The InChIKey is CWSVEYKHSSZGRW-DECBNBDHSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-11(2)6-5-7-12(3)8-14-9-13(10-18-14)15(16)17/h4,6,8-10H,1,5,7H2,2-3H3,(H,16,17)/b11-6+,12-8+.
What are the key properties of 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid?
5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid is sourced from PubChem (CID 6382798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).