3-hexyl-3,7-dimethoxy-2-benzofuran-1-one

C16H22O4 — CID 10516726

IUPAC3-hexyl-3,7-dimethoxy-2-benzofuran-1-one
SMILESCCCCCCC1(OC)OC(=O)c2c(OC)cccc21
InChIInChI=1S/C16H22O4/c1-4-5-6-7-11-16(19-3)12-9-8-10-13(18-2)14(12)15(17)20-16/h8-10H,4-7,11H2,1-3H3
InChIKeyKGQPIEWJVOYPGW-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.64
Rot. Bonds7

About 3-hexyl-3,7-dimethoxy-2-benzofuran-1-one

3-hexyl-3,7-dimethoxy-2-benzofuran-1-one (PubChem CID 10516726) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-hexyl-3,7-dimethoxy-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hexyl-3,7-dimethoxy-2-benzofuran-1-one
PubChem CID10516726
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-hexyl-3,7-dimethoxy-2-benzofuran-1-one
SMILESCCCCCCC1(OC)OC(=O)c2c(OC)cccc21
InChIInChI=1S/C16H22O4/c1-4-5-6-7-11-16(19-3)12-9-8-10-13(18-2)14(12)15(17)20-16/h8-10H,4-7,11H2,1-3H3
InChIKeyKGQPIEWJVOYPGW-UHFFFAOYSA-N
XLogP3.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-3,7-dimethoxy-2-benzofuran-1-one?
The IUPAC name of 3-hexyl-3,7-dimethoxy-2-benzofuran-1-one (CID 10516726) is 3-hexyl-3,7-dimethoxy-2-benzofuran-1-one.
What is the SMILES notation for 3-hexyl-3,7-dimethoxy-2-benzofuran-1-one?
The canonical SMILES for 3-hexyl-3,7-dimethoxy-2-benzofuran-1-one is CCCCCCC1(OC)OC(=O)c2c(OC)cccc21.
What is the InChIKey of 3-hexyl-3,7-dimethoxy-2-benzofuran-1-one?
The InChIKey is KGQPIEWJVOYPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-5-6-7-11-16(19-3)12-9-8-10-13(18-2)14(12)15(17)20-16/h8-10H,4-7,11H2,1-3H3.
What are the key properties of 3-hexyl-3,7-dimethoxy-2-benzofuran-1-one?
3-hexyl-3,7-dimethoxy-2-benzofuran-1-one has a molecular weight of 278.35 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-3,7-dimethoxy-2-benzofuran-1-one is sourced from PubChem (CID 10516726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).