1-ethynyl-2,6-dimethylnaphthalene

C14H12 — CID 142157789

IUPAC1-ethynyl-2,6-dimethylnaphthalene
SMILESC#Cc1c(C)ccc2cc(C)ccc12
InChIInChI=1S/C14H12/c1-4-13-11(3)6-7-12-9-10(2)5-8-14(12)13/h1,5-9H,2-3H3
InChIKeyXNLXVNNJYGYOMU-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.44
Rot. Bonds

About 1-ethynyl-2,6-dimethylnaphthalene

1-ethynyl-2,6-dimethylnaphthalene (PubChem CID 142157789) has the molecular formula C14H12 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-ethynyl-2,6-dimethylnaphthalene.

Molecular Properties

Compound Name1-ethynyl-2,6-dimethylnaphthalene
PubChem CID142157789
Molecular FormulaC14H12
Molecular Weight180.25 g/mol
Exact Mass180.09
IUPAC Name1-ethynyl-2,6-dimethylnaphthalene
SMILESC#Cc1c(C)ccc2cc(C)ccc12
InChIInChI=1S/C14H12/c1-4-13-11(3)6-7-12-9-10(2)5-8-14(12)13/h1,5-9H,2-3H3
InChIKeyXNLXVNNJYGYOMU-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-dimethylphenanthrene;ethane
CID 91503011
1-fluoro-2,7-dimethylphenanthrene
CID 21032854
1-ethyl-2,6-dimethylnaphthalene
CID 20601360
2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene
CID 164992833
1-iodo-2,6-dimethylanthracene
CID 137452245
6,19-dimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,9,11,13,15,17(22),18,20-undecaene-12,13-dicarbonitrile
CID 142316299
1-bromo-2-iodo-6-methylnaphthalene
CID 142890089
1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);1,2,5,6-tetramethylnaphthalene;bis(1,2,4-trimethylbenzene);bis(1,2,6-trimethylnaphthalene)
CID 158674501
2,9-dimethylnaphtho[1,2-b]phenanthrene
CID 58426646
ethane;1,3,6-trimethylnaphthalene
CID 91186069
2-bromo-1,6-dimethylnaphthalene
CID 115057574
2,9-dimethylpentacene
CID 11460950

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2,6-dimethylnaphthalene?
The IUPAC name of 1-ethynyl-2,6-dimethylnaphthalene (CID 142157789) is 1-ethynyl-2,6-dimethylnaphthalene.
What is the SMILES notation for 1-ethynyl-2,6-dimethylnaphthalene?
The canonical SMILES for 1-ethynyl-2,6-dimethylnaphthalene is C#Cc1c(C)ccc2cc(C)ccc12.
What is the InChIKey of 1-ethynyl-2,6-dimethylnaphthalene?
The InChIKey is XNLXVNNJYGYOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12/c1-4-13-11(3)6-7-12-9-10(2)5-8-14(12)13/h1,5-9H,2-3H3.
What are the key properties of 1-ethynyl-2,6-dimethylnaphthalene?
1-ethynyl-2,6-dimethylnaphthalene has a molecular weight of 180.25 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,6-dimethylnaphthalene is sourced from PubChem (CID 142157789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).