1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol

C16H20O3 — CID 104809675

IUPAC1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C16H20O3/c1-4-5-6-7-14(17)13-10-15-12(8-11(2)19-15)9-16(13)18-3/h9-11,14,17H,6-8H2,1-3H3
InChIKeyACQACEAWZCUJEF-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.86
Rot. Bonds4

About 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol

1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol (PubChem CID 104809675) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol.

Molecular Properties

Compound Name1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol
PubChem CID104809675
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C16H20O3/c1-4-5-6-7-14(17)13-10-15-12(8-11(2)19-15)9-16(13)18-3/h9-11,14,17H,6-8H2,1-3H3
InChIKeyACQACEAWZCUJEF-UHFFFAOYSA-N
XLogP2.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-4-methylpentan-1-ol
CID 115349956
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hexan-1-ol
CID 115349970
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-pent-3-ynylethane-1,2-diamine
CID 116643404
cyclopentyl-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanol
CID 115350010
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine
CID 116643112
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-3-ylethanol
CID 104735809
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)heptan-1-ol
CID 65150817
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(1-methylimidazol-2-yl)ethanol
CID 115349938
2-amino-1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanol
CID 43209051
2-(2-hydroxyethoxy)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetonitrile
CID 103375982
2-(diethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetonitrile
CID 115350025
2-(aminomethyl)-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylbutan-1-ol
CID 115350167

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol?
The IUPAC name of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol (CID 104809675) is 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol.
What is the SMILES notation for 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol?
The canonical SMILES for 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol is CC#CCCC(O)c1cc2c(cc1OC)CC(C)O2.
What is the InChIKey of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol?
The InChIKey is ACQACEAWZCUJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-5-6-7-14(17)13-10-15-12(8-11(2)19-15)9-16(13)18-3/h9-11,14,17H,6-8H2,1-3H3.
What are the key properties of 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol?
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol has a molecular weight of 260.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol is sourced from PubChem (CID 104809675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).