7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene

C17H18 — CID 56993968

IUPAC7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene
SMILESCc1cccc2ccc(C#CC(C)(C)C)cc12
InChIInChI=1S/C17H18/c1-13-6-5-7-15-9-8-14(12-16(13)15)10-11-17(2,3)4/h5-9,12H,1-4H3
InChIKeyDUCZJDQGAZDGGZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP4.55
Rot. Bonds

About 7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene

7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene (PubChem CID 56993968) has the molecular formula C17H18 and a molecular weight of 222.33 g/mol. Its IUPAC name is 7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene.

Molecular Properties

Compound Name7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene
PubChem CID56993968
Molecular FormulaC17H18
Molecular Weight222.33 g/mol
Exact Mass222.14
IUPAC Name7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene
SMILESCc1cccc2ccc(C#CC(C)(C)C)cc12
InChIInChI=1S/C17H18/c1-13-6-5-7-15-9-8-14(12-16(13)15)10-11-17(2,3)4/h5-9,12H,1-4H3
InChIKeyDUCZJDQGAZDGGZ-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene?
The IUPAC name of 7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene (CID 56993968) is 7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene.
What is the SMILES notation for 7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene?
The canonical SMILES for 7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene is Cc1cccc2ccc(C#CC(C)(C)C)cc12.
What is the InChIKey of 7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene?
The InChIKey is DUCZJDQGAZDGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18/c1-13-6-5-7-15-9-8-14(12-16(13)15)10-11-17(2,3)4/h5-9,12H,1-4H3.
What are the key properties of 7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene?
7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene has a molecular weight of 222.33 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylbut-1-ynyl)-1-methylnaphthalene is sourced from PubChem (CID 56993968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).