2-(3-methoxy-3-methylbut-1-ynyl)naphthalene

C16H16O — CID 67737859

IUPAC2-(3-methoxy-3-methylbut-1-ynyl)naphthalene
SMILESCOC(C)(C)C#Cc1ccc2ccccc2c1
InChIInChI=1S/C16H16O/c1-16(2,17-3)11-10-13-8-9-14-6-4-5-7-15(14)12-13/h4-9,12H,1-3H3
InChIKeyRJRHYRPWJQFUKJ-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.62
Rot. Bonds1

About 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene

2-(3-methoxy-3-methylbut-1-ynyl)naphthalene (PubChem CID 67737859) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbut-1-ynyl)naphthalene
PubChem CID67737859
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name2-(3-methoxy-3-methylbut-1-ynyl)naphthalene
SMILESCOC(C)(C)C#Cc1ccc2ccccc2c1
InChIInChI=1S/C16H16O/c1-16(2,17-3)11-10-13-8-9-14-6-4-5-7-15(14)12-13/h4-9,12H,1-3H3
InChIKeyRJRHYRPWJQFUKJ-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene?
The IUPAC name of 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene (CID 67737859) is 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene.
What is the SMILES notation for 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene?
The canonical SMILES for 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene is COC(C)(C)C#Cc1ccc2ccccc2c1.
What is the InChIKey of 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene?
The InChIKey is RJRHYRPWJQFUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c1-16(2,17-3)11-10-13-8-9-14-6-4-5-7-15(14)12-13/h4-9,12H,1-3H3.
What are the key properties of 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene?
2-(3-methoxy-3-methylbut-1-ynyl)naphthalene has a molecular weight of 224.30 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbut-1-ynyl)naphthalene is sourced from PubChem (CID 67737859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).