4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan

C18H22O — CID 100968646

IUPAC4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan
SMILESCC(C)(C)C1=C(C#Cc2ccccc2)OCC1(C)C
InChIInChI=1S/C18H22O/c1-17(2,3)16-15(19-13-18(16,4)5)12-11-14-9-7-6-8-10-14/h6-10H,13H2,1-5H3
InChIKeyOOACYKRWKAMQNX-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.39
Rot. Bonds

About 4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan

4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan (PubChem CID 100968646) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan.

Molecular Properties

Compound Name4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan
PubChem CID100968646
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan
SMILESCC(C)(C)C1=C(C#Cc2ccccc2)OCC1(C)C
InChIInChI=1S/C18H22O/c1-17(2,3)16-15(19-13-18(16,4)5)12-11-14-9-7-6-8-10-14/h6-10H,13H2,1-5H3
InChIKeyOOACYKRWKAMQNX-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylethynyl)tetrahydrofuran
CID 10261557
Cyclopropane, 1,1-dimethyl-2-(1-methylethoxy)-3-(2-phenylethynyl)-
CID 598597
((3Z)-4-Methoxy-3-buten-1-ynyl)benzene
CID 10397080
3-Butoxyhept-1-ynylbenzene
CID 11265064
2-(2,2-Dimethylpropoxy)ethynylbenzene
CID 101893192
2-Hexan-3-yloxyethynylbenzene
CID 101893193
[(E)-2-butoxyethenyl]benzene
CID 10464846
[(E)-2-hexoxyethenyl]benzene
CID 12495327
3-Propoxyprop-1-ynylbenzene
CID 15836178
3-But-2-ynoxyprop-1-ynylbenzene
CID 16085600
2-[2-(4-Methylphenyl)ethynyl]oxolane
CID 102141441
2-(1-Methoxycyclopentyl)ethynylbenzene
CID 102163084

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan?
The IUPAC name of 4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan (CID 100968646) is 4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan.
What is the SMILES notation for 4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan?
The canonical SMILES for 4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan is CC(C)(C)C1=C(C#Cc2ccccc2)OCC1(C)C.
What is the InChIKey of 4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan?
The InChIKey is OOACYKRWKAMQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-17(2,3)16-15(19-13-18(16,4)5)12-11-14-9-7-6-8-10-14/h6-10H,13H2,1-5H3.
What are the key properties of 4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan?
4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan has a molecular weight of 254.37 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,3-dimethyl-5-(2-phenylethynyl)-2H-furan is sourced from PubChem (CID 100968646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).