3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one

C17H24O5 — CID 102307569

IUPAC3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
SMILESCCCCCCC1OC(=O)c2cc(OC)c(OC)c(OC)c21
InChIInChI=1S/C17H24O5/c1-5-6-7-8-9-12-14-11(17(18)22-12)10-13(19-2)15(20-3)16(14)21-4/h10,12H,5-9H2,1-4H3
InChIKeyULLZGXNHQHEEDP-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.89
Rot. Bonds8

About 3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one

3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one (PubChem CID 102307569) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
PubChem CID102307569
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
SMILESCCCCCCC1OC(=O)c2cc(OC)c(OC)c(OC)c21
InChIInChI=1S/C17H24O5/c1-5-6-7-8-9-12-14-11(17(18)22-12)10-13(19-2)15(20-3)16(14)21-4/h10,12H,5-9H2,1-4H3
InChIKeyULLZGXNHQHEEDP-UHFFFAOYSA-N
XLogP3.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
3-(dichloromethyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 121001883
7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 145163002
4-methylidene-3-octylisochromen-1-one
CID 10826080
3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 13448509
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
2-hexyloxetan-3-one
CID 174264263
(2R)-3,4-difluoro-2-heptyl-2H-furan-5-one
CID 125489263
[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate
CID 89308269
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
7-hexyl-5,9-dimethoxy-7H-benzo[c]fluorene
CID 20754164
(6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one
CID 162820158

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one (CID 102307569) is 3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one is CCCCCCC1OC(=O)c2cc(OC)c(OC)c(OC)c21.
What is the InChIKey of 3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The InChIKey is ULLZGXNHQHEEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-6-7-8-9-12-14-11(17(18)22-12)10-13(19-2)15(20-3)16(14)21-4/h10,12H,5-9H2,1-4H3.
What are the key properties of 3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one has a molecular weight of 308.37 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 102307569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).