6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid

C19H22O4 — CID 54108801

IUPAC6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid
SMILESCC(C)=CCCC(C)=CCOc1ccc2cc(C(=O)O)oc2c1
InChIInChI=1S/C19H22O4/c1-13(2)5-4-6-14(3)9-10-22-16-8-7-15-11-18(19(20)21)23-17(15)12-16/h5,7-9,11-12H,4,6,10H2,1-3H3,(H,20,21)
InChIKeyNFPYDWZFQPTWFA-UHFFFAOYSA-N
MW314.38 g/mol
LogP5.20
Rot. Bonds7

About 6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid

6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid (PubChem CID 54108801) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid
PubChem CID54108801
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid
SMILESCC(C)=CCCC(C)=CCOc1ccc2cc(C(=O)O)oc2c1
InChIInChI=1S/C19H22O4/c1-13(2)5-4-6-14(3)9-10-22-16-8-7-15-11-18(19(20)21)23-17(15)12-16/h5,7-9,11-12H,4,6,10H2,1-3H3,(H,20,21)
InChIKeyNFPYDWZFQPTWFA-UHFFFAOYSA-N
XLogP5.20
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 162860604
7-(5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
CID 73081509
7-[(8R)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 163036218
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
CID 54151159
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
CID 67490782
7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
CID 54370858
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
CID 19928824

Frequently Asked Questions

What is the IUPAC name of 6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid (CID 54108801) is 6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid is CC(C)=CCCC(C)=CCOc1ccc2cc(C(=O)O)oc2c1.
What is the InChIKey of 6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid?
The InChIKey is NFPYDWZFQPTWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-13(2)5-4-6-14(3)9-10-22-16-8-7-15-11-18(19(20)21)23-17(15)12-16/h5,7-9,11-12H,4,6,10H2,1-3H3,(H,20,21).
What are the key properties of 6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid?
6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 54108801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).