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

C20H28O4 — CID 101277244

IUPAC(2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid
SMILESC/C(=C/CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1)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)/b15-7+,16-10+,17-11-
InChIKeyVBZXBFNXHOZDBI-AEPYBEDWSA-N
MW332.44 g/mol
LogP4.73
Rot. Bonds10

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

(2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid (PubChem CID 101277244) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid.

Molecular Properties

Compound Name(2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid
PubChem CID101277244
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid
SMILESC/C(=C/CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1)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)/b15-7+,16-10+,17-11-
InChIKeyVBZXBFNXHOZDBI-AEPYBEDWSA-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 (2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid?
The IUPAC name of (2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid (CID 101277244) is (2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid.
What is the SMILES notation for (2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid?
The canonical SMILES for (2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid is C/C(=C/CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1)C(=O)O.
What is the InChIKey of (2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid?
The InChIKey is VBZXBFNXHOZDBI-AEPYBEDWSA-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)/b15-7+,16-10+,17-11-.
What are the key properties of (2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid?
(2Z,6E,10E)-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 (2Z,6E,10E)-2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoic acid is sourced from PubChem (CID 101277244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).