3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one

C20H30O4 — CID 134864934

IUPAC3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCCCCCCCCCC1OC(=O)c2c(OC)cc(OC)cc21
InChIInChI=1S/C20H30O4/c1-4-5-6-7-8-9-10-11-12-17-16-13-15(22-2)14-18(23-3)19(16)20(21)24-17/h13-14,17H,4-12H2,1-3H3
InChIKeyNQAJJDOCPAPLMX-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.45
Rot. Bonds11

About 3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one

3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 134864934) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID134864934
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCCCCCCCCCC1OC(=O)c2c(OC)cc(OC)cc21
InChIInChI=1S/C20H30O4/c1-4-5-6-7-8-9-10-11-12-17-16-13-15(22-2)14-18(23-3)19(16)20(21)24-17/h13-14,17H,4-12H2,1-3H3
InChIKeyNQAJJDOCPAPLMX-UHFFFAOYSA-N
XLogP5.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.45
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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Related Compounds

3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal
CID 11379691
3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 139691285
5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one
CID 10251457
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
(3R)-5,7-dimethoxy-3-[5-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
CID 44576603
5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
CID 139747386
(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
CID 162933002
1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one
CID 24811781
3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 20571343
3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one
CID 139691277
3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 102307569
3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one
CID 139691281

Frequently Asked Questions

What is the IUPAC name of 3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one (CID 134864934) is 3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one is CCCCCCCCCCC1OC(=O)c2c(OC)cc(OC)cc21.
What is the InChIKey of 3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is NQAJJDOCPAPLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-5-6-7-8-9-10-11-12-17-16-13-15(22-2)14-18(23-3)19(16)20(21)24-17/h13-14,17H,4-12H2,1-3H3.
What are the key properties of 3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one?
3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 334.46 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 134864934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).