3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one

C10H12O2 — CID 10953862

IUPAC3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
SMILESCC(C)=C/C=C\C1=CC(=O)OC1
InChIInChI=1S/C10H12O2/c1-8(2)4-3-5-9-6-10(11)12-7-9/h3-6H,7H2,1-2H3/b5-3-
InChIKeyWTMZLLJMAPNMPS-HYXAFXHYSA-N
MW164.20 g/mol
LogP1.99
Rot. Bonds2

About 3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one

3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one (PubChem CID 10953862) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
PubChem CID10953862
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
SMILESCC(C)=C/C=C\C1=CC(=O)OC1
InChIInChI=1S/C10H12O2/c1-8(2)4-3-5-9-6-10(11)12-7-9/h3-6H,7H2,1-2H3/b5-3-
InChIKeyWTMZLLJMAPNMPS-HYXAFXHYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one?
The IUPAC name of 3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one (CID 10953862) is 3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one?
The canonical SMILES for 3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one is CC(C)=C/C=C\C1=CC(=O)OC1.
What is the InChIKey of 3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one?
The InChIKey is WTMZLLJMAPNMPS-HYXAFXHYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(2)4-3-5-9-6-10(11)12-7-9/h3-6H,7H2,1-2H3/b5-3-.
What are the key properties of 3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one?
3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one has a molecular weight of 164.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one is sourced from PubChem (CID 10953862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).