3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol

C14H16O2 — CID 105110231

IUPAC3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol
SMILESCC(C)=CC(O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C14H16O2/c1-9(2)6-12(15)14-8-11-7-10(3)4-5-13(11)16-14/h4-8,12,15H,1-3H3
InChIKeyQVXDGJPKJMMYRK-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.74
Rot. Bonds2

About 3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol

3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol (PubChem CID 105110231) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol
PubChem CID105110231
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol
SMILESCC(C)=CC(O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C14H16O2/c1-9(2)6-12(15)14-8-11-7-10(3)4-5-13(11)16-14/h4-8,12,15H,1-3H3
InChIKeyQVXDGJPKJMMYRK-UHFFFAOYSA-N
XLogP3.74
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)acetaldehyde
CID 114724114
2-(3,5-dimethylphenyl)-1-(5-methyl-1-benzofuran-2-yl)ethanol
CID 114726442
(2,6-dimethylphenyl)-(5-methyl-1-benzofuran-2-yl)methanol
CID 114724628
1-(5-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440376
2-(dimethylamino)-2-methyl-1-(5-methyl-1-benzofuran-2-yl)propan-1-ol
CID 114726820
[2-(methoxymethyl)phenyl]-(5-methyl-1-benzofuran-2-yl)methanol
CID 114724037
(5-methyl-1-benzofuran-2-yl)-(2-methyloxolan-2-yl)methanol
CID 114727016
1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfonylpropan-1-ol
CID 115836378
furan-3-yl-(5-methyl-1-benzofuran-2-yl)methanol
CID 114723617
4-methyl-1-(5-methyl-1-benzofuran-2-yl)pent-4-en-1-amine
CID 105182549
(5-methyl-1-benzofuran-2-yl)-(oxan-4-yl)methanol
CID 114723696
(4-bromo-3,5-dimethylphenyl)-(5-methyl-1-benzofuran-2-yl)methanol
CID 114727481

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol?
The IUPAC name of 3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol (CID 105110231) is 3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol.
What is the SMILES notation for 3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol?
The canonical SMILES for 3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol is CC(C)=CC(O)c1cc2cc(C)ccc2o1.
What is the InChIKey of 3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol?
The InChIKey is QVXDGJPKJMMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-9(2)6-12(15)14-8-11-7-10(3)4-5-13(11)16-14/h4-8,12,15H,1-3H3.
What are the key properties of 3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol?
3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol has a molecular weight of 216.28 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methyl-1-benzofuran-2-yl)but-2-en-1-ol is sourced from PubChem (CID 105110231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).