2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid

C20H28O4 — CID 71405144

IUPAC2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid
SMILESCC(=CCCC(C)=CCCC1=CC(=O)OC1)CCC=C(C)C(=O)O
InChIInChI=1S/C20H28O4/c1-15(9-5-11-17(3)20(22)23)7-4-8-16(2)10-6-12-18-13-19(21)24-14-18/h7,10-11,13H,4-6,8-9,12,14H2,1-3H3,(H,22,23)
InChIKeyVBZXBFNXHOZDBI-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.73
Rot. Bonds10

About 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid

2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid (PubChem CID 71405144) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid.

Molecular Properties

Compound Name2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid
PubChem CID71405144
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid
SMILESCC(=CCCC(C)=CCCC1=CC(=O)OC1)CCC=C(C)C(=O)O
InChIInChI=1S/C20H28O4/c1-15(9-5-11-17(3)20(22)23)7-4-8-16(2)10-6-12-18-13-19(21)24-14-18/h7,10-11,13H,4-6,8-9,12,14H2,1-3H3,(H,22,23)
InChIKeyVBZXBFNXHOZDBI-UHFFFAOYSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid?
The IUPAC name of 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid (CID 71405144) is 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid.
What is the SMILES notation for 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid?
The canonical SMILES for 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid is CC(=CCCC(C)=CCCC1=CC(=O)OC1)CCC=C(C)C(=O)O.
What is the InChIKey of 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid?
The InChIKey is VBZXBFNXHOZDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-15(9-5-11-17(3)20(22)23)7-4-8-16(2)10-6-12-18-13-19(21)24-14-18/h7,10-11,13H,4-6,8-9,12,14H2,1-3H3,(H,22,23).
What are the key properties of 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid?
2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid has a molecular weight of 332.44 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid is sourced from PubChem (CID 71405144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).