1-ethynyl-8-methylnaphthalene

C13H10 — CID 71370768

IUPAC1-ethynyl-8-methylnaphthalene
SMILESC#Cc1cccc2cccc(C)c12
InChIInChI=1S/C13H10/c1-3-11-7-5-9-12-8-4-6-10(2)13(11)12/h1,4-9H,2H3
InChIKeyLYPBSDMOXFSEFJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP3.13
Rot. Bonds

About 1-ethynyl-8-methylnaphthalene

1-ethynyl-8-methylnaphthalene (PubChem CID 71370768) has the molecular formula C13H10 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-ethynyl-8-methylnaphthalene.

Molecular Properties

Compound Name1-ethynyl-8-methylnaphthalene
PubChem CID71370768
Molecular FormulaC13H10
Molecular Weight166.22 g/mol
Exact Mass166.08
IUPAC Name1-ethynyl-8-methylnaphthalene
SMILESC#Cc1cccc2cccc(C)c12
InChIInChI=1S/C13H10/c1-3-11-7-5-9-12-8-4-6-10(2)13(11)12/h1,4-9H,2H3
InChIKeyLYPBSDMOXFSEFJ-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 53.13
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 1-ethynyl-8-methylnaphthalene?
The IUPAC name of 1-ethynyl-8-methylnaphthalene (CID 71370768) is 1-ethynyl-8-methylnaphthalene.
What is the SMILES notation for 1-ethynyl-8-methylnaphthalene?
The canonical SMILES for 1-ethynyl-8-methylnaphthalene is C#Cc1cccc2cccc(C)c12.
What is the InChIKey of 1-ethynyl-8-methylnaphthalene?
The InChIKey is LYPBSDMOXFSEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10/c1-3-11-7-5-9-12-8-4-6-10(2)13(11)12/h1,4-9H,2H3.
What are the key properties of 1-ethynyl-8-methylnaphthalene?
1-ethynyl-8-methylnaphthalene has a molecular weight of 166.22 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-8-methylnaphthalene is sourced from PubChem (CID 71370768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).