1-ethynyl-2-(2-methylbutyl)naphthalene

C17H18 — CID 91133495

IUPAC1-ethynyl-2-(2-methylbutyl)naphthalene
SMILESC#Cc1c(CC(C)CC)ccc2ccccc12
InChIInChI=1S/C17H18/c1-4-13(3)12-15-11-10-14-8-6-7-9-17(14)16(15)5-2/h2,6-11,13H,4,12H2,1,3H3
InChIKeyJLYOWGNKRJKHCD-UHFFFAOYSA-N
MW222.33 g/mol
LogP4.41
Rot. Bonds3

About 1-ethynyl-2-(2-methylbutyl)naphthalene

1-ethynyl-2-(2-methylbutyl)naphthalene (PubChem CID 91133495) has the molecular formula C17H18 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-ethynyl-2-(2-methylbutyl)naphthalene.

Molecular Properties

Compound Name1-ethynyl-2-(2-methylbutyl)naphthalene
PubChem CID91133495
Molecular FormulaC17H18
Molecular Weight222.33 g/mol
Exact Mass222.14
IUPAC Name1-ethynyl-2-(2-methylbutyl)naphthalene
SMILESC#Cc1c(CC(C)CC)ccc2ccccc12
InChIInChI=1S/C17H18/c1-4-13(3)12-15-11-10-14-8-6-7-9-17(14)16(15)5-2/h2,6-11,13H,4,12H2,1,3H3
InChIKeyJLYOWGNKRJKHCD-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.41
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-2-(2-methylbutyl)naphthalene?
The IUPAC name of 1-ethynyl-2-(2-methylbutyl)naphthalene (CID 91133495) is 1-ethynyl-2-(2-methylbutyl)naphthalene.
What is the SMILES notation for 1-ethynyl-2-(2-methylbutyl)naphthalene?
The canonical SMILES for 1-ethynyl-2-(2-methylbutyl)naphthalene is C#Cc1c(CC(C)CC)ccc2ccccc12.
What is the InChIKey of 1-ethynyl-2-(2-methylbutyl)naphthalene?
The InChIKey is JLYOWGNKRJKHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18/c1-4-13(3)12-15-11-10-14-8-6-7-9-17(14)16(15)5-2/h2,6-11,13H,4,12H2,1,3H3.
What are the key properties of 1-ethynyl-2-(2-methylbutyl)naphthalene?
1-ethynyl-2-(2-methylbutyl)naphthalene has a molecular weight of 222.33 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(2-methylbutyl)naphthalene is sourced from PubChem (CID 91133495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).