but-3-yn-2-yl naphthalene-1-carboxylate

C15H12O2 — CID 20569047

IUPACbut-3-yn-2-yl naphthalene-1-carboxylate
SMILESC#CC(C)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C15H12O2/c1-3-11(2)17-15(16)14-10-6-8-12-7-4-5-9-13(12)14/h1,4-11H,2H3
InChIKeyLZHRKWUDBZXWLC-UHFFFAOYSA-N
MW224.26 g/mol
LogP3.02
Rot. Bonds2

About but-3-yn-2-yl naphthalene-1-carboxylate

but-3-yn-2-yl naphthalene-1-carboxylate (PubChem CID 20569047) has the molecular formula C15H12O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is but-3-yn-2-yl naphthalene-1-carboxylate.

Molecular Properties

Compound Namebut-3-yn-2-yl naphthalene-1-carboxylate
PubChem CID20569047
Molecular FormulaC15H12O2
Molecular Weight224.26 g/mol
Exact Mass224.08
IUPAC Namebut-3-yn-2-yl naphthalene-1-carboxylate
SMILESC#CC(C)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C15H12O2/c1-3-11(2)17-15(16)14-10-6-8-12-7-4-5-9-13(12)14/h1,4-11H,2H3
InChIKeyLZHRKWUDBZXWLC-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
[(2S)-but-3-yn-2-yl] benzoate
CID 11701125
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
octan-2-yl naphthalene-1-carboxylate
CID 152706157
but-3-yn-2-yl quinoline-2-carboxylate
CID 71987794
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
bromo naphthalene-1-carboxylate
CID 68796403
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
4-amino-2-methyl-1-naphthalen-1-ylbutan-1-one
CID 116595056
[(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate
CID 139248637
(1-oxo-1-phenylpentan-2-yl) naphthalene-1-carboxylate
CID 175494849
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl naphthalene-1-carboxylate?
The IUPAC name of but-3-yn-2-yl naphthalene-1-carboxylate (CID 20569047) is but-3-yn-2-yl naphthalene-1-carboxylate.
What is the SMILES notation for but-3-yn-2-yl naphthalene-1-carboxylate?
The canonical SMILES for but-3-yn-2-yl naphthalene-1-carboxylate is C#CC(C)OC(=O)c1cccc2ccccc12.
What is the InChIKey of but-3-yn-2-yl naphthalene-1-carboxylate?
The InChIKey is LZHRKWUDBZXWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2/c1-3-11(2)17-15(16)14-10-6-8-12-7-4-5-9-13(12)14/h1,4-11H,2H3.
What are the key properties of but-3-yn-2-yl naphthalene-1-carboxylate?
but-3-yn-2-yl naphthalene-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl naphthalene-1-carboxylate is sourced from PubChem (CID 20569047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).