7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran

C15H18O2 — CID 101239214

IUPAC7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCC#CCOCc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H18O2/c1-4-5-9-16-11-13-8-6-7-12-10-15(2,3)17-14(12)13/h6-8H,9-11H2,1-3H3
InChIKeyWRJYUYMJZRNQJH-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.94
Rot. Bonds3

About 7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran

7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran (PubChem CID 101239214) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran
PubChem CID101239214
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCC#CCOCc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H18O2/c1-4-5-9-16-11-13-8-6-7-12-10-15(2,3)17-14(12)13/h6-8H,9-11H2,1-3H3
InChIKeyWRJYUYMJZRNQJH-UHFFFAOYSA-N
XLogP2.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
CID 54471045
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methylpropan-2-amine
CID 117313350
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-methylethanamine
CID 64865974
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)propan-2-amine
CID 64508577
N-[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]propan-1-amine
CID 64865774
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclopropan-1-ol
CID 117311226
N-[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 64865805
3-(cyclopropylmethoxy)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]propan-1-amine
CID 64508361
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenol
CID 115641600

Frequently Asked Questions

What is the IUPAC name of 7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran (CID 101239214) is 7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran is CC#CCOCc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is WRJYUYMJZRNQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-4-5-9-16-11-13-8-6-7-12-10-15(2,3)17-14(12)13/h6-8H,9-11H2,1-3H3.
What are the key properties of 7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran?
7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 230.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 101239214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).