2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal

C19H26O4 — CID 123820524

IUPAC2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal
SMILESCC(C)=CCCC(C)=CCCC(C=O)/C=C/C1=CC(=O)OC1O
InChIInChI=1S/C19H26O4/c1-14(2)6-4-7-15(3)8-5-9-16(13-20)10-11-17-12-18(21)23-19(17)22/h6,8,10-13,16,19,22H,4-5,7,9H2,1-3H3/b11-10+,15-8?
InChIKeyZRIHZTZIOAKOAX-VNMWLJANSA-N
MW318.41 g/mol
LogP3.63
Rot. Bonds9

About 2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal

2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal (PubChem CID 123820524) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal.

Molecular Properties

Compound Name2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal
PubChem CID123820524
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal
SMILESCC(C)=CCCC(C)=CCCC(C=O)/C=C/C1=CC(=O)OC1O
InChIInChI=1S/C19H26O4/c1-14(2)6-4-7-15(3)8-5-9-16(13-20)10-11-17-12-18(21)23-19(17)22/h6,8,10-13,16,19,22H,4-5,7,9H2,1-3H3/b11-10+,15-8?
InChIKeyZRIHZTZIOAKOAX-VNMWLJANSA-N
XLogP3.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal?
The IUPAC name of 2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal (CID 123820524) is 2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal.
What is the SMILES notation for 2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal?
The canonical SMILES for 2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal is CC(C)=CCCC(C)=CCCC(C=O)/C=C/C1=CC(=O)OC1O.
What is the InChIKey of 2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal?
The InChIKey is ZRIHZTZIOAKOAX-VNMWLJANSA-N. The full InChI is InChI=1S/C19H26O4/c1-14(2)6-4-7-15(3)8-5-9-16(13-20)10-11-17-12-18(21)23-19(17)22/h6,8,10-13,16,19,22H,4-5,7,9H2,1-3H3/b11-10+,15-8?.
What are the key properties of 2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal?
2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal has a molecular weight of 318.41 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-6,10-dimethylundeca-5,9-dienal is sourced from PubChem (CID 123820524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).