2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one

C19H24O3 — CID 10470095

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one
SMILESCC(C)=CCC/C(C)=C/CC1(O)Oc2cccc(C)c2C1=O
InChIInChI=1S/C19H24O3/c1-13(2)7-5-8-14(3)11-12-19(21)18(20)17-15(4)9-6-10-16(17)22-19/h6-7,9-11,21H,5,8,12H2,1-4H3/b14-11+
InChIKeyLYYYGBZWTAWUFH-SDNWHVSQSA-N
MW300.40 g/mol
LogP4.34
Rot. Bonds5

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one (PubChem CID 10470095) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one
PubChem CID10470095
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one
SMILESCC(C)=CCC/C(C)=C/CC1(O)Oc2cccc(C)c2C1=O
InChIInChI=1S/C19H24O3/c1-13(2)7-5-8-14(3)11-12-19(21)18(20)17-15(4)9-6-10-16(17)22-19/h6-7,9-11,21H,5,8,12H2,1-4H3/b14-11+
InChIKeyLYYYGBZWTAWUFH-SDNWHVSQSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one (CID 10470095) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one is CC(C)=CCC/C(C)=C/CC1(O)Oc2cccc(C)c2C1=O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one?
The InChIKey is LYYYGBZWTAWUFH-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H24O3/c1-13(2)7-5-8-14(3)11-12-19(21)18(20)17-15(4)9-6-10-16(17)22-19/h6-7,9-11,21H,5,8,12H2,1-4H3/b14-11+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one has a molecular weight of 300.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methyl-1-benzofuran-3-one is sourced from PubChem (CID 10470095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).