tert-butyl 5-acetylnaphthalene-1-carboxylate

C17H18O3 — CID 155204418

IUPACtert-butyl 5-acetylnaphthalene-1-carboxylate
SMILESCC(=O)c1cccc2c(C(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C17H18O3/c1-11(18)12-7-5-9-14-13(12)8-6-10-15(14)16(19)20-17(2,3)4/h5-10H,1-4H3
InChIKeyPLXKWVNCKBNNKR-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl 5-acetylnaphthalene-1-carboxylate

tert-butyl 5-acetylnaphthalene-1-carboxylate (PubChem CID 155204418) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl 5-acetylnaphthalene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-acetylnaphthalene-1-carboxylate
PubChem CID155204418
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Nametert-butyl 5-acetylnaphthalene-1-carboxylate
SMILESCC(=O)c1cccc2c(C(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C17H18O3/c1-11(18)12-7-5-9-14-13(12)8-6-10-15(14)16(19)20-17(2,3)4/h5-10H,1-4H3
InChIKeyPLXKWVNCKBNNKR-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate
CID 89353926
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate
CID 58497971
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
tert-butyl phenanthrene-4-carboxylate
CID 86199772
tert-butyl 1H-indole-4-carboxylate
CID 11206721
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
CID 71111006
CID 71111006
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
1-(5-methylnaphthalen-1-yl)ethanone
CID 15563480
ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate
CID 101443525
tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 90274823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetylnaphthalene-1-carboxylate?
The IUPAC name of tert-butyl 5-acetylnaphthalene-1-carboxylate (CID 155204418) is tert-butyl 5-acetylnaphthalene-1-carboxylate.
What is the SMILES notation for tert-butyl 5-acetylnaphthalene-1-carboxylate?
The canonical SMILES for tert-butyl 5-acetylnaphthalene-1-carboxylate is CC(=O)c1cccc2c(C(=O)OC(C)(C)C)cccc12.
What is the InChIKey of tert-butyl 5-acetylnaphthalene-1-carboxylate?
The InChIKey is PLXKWVNCKBNNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-11(18)12-7-5-9-14-13(12)8-6-10-15(14)16(19)20-17(2,3)4/h5-10H,1-4H3.
What are the key properties of tert-butyl 5-acetylnaphthalene-1-carboxylate?
tert-butyl 5-acetylnaphthalene-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetylnaphthalene-1-carboxylate is sourced from PubChem (CID 155204418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).