tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate

C20H24O4 — CID 89353926

IUPACtert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2c(OC(=O)C(C)(C)C)cccc12
InChIInChI=1S/C20H24O4/c1-19(2,3)18(22)23-16-12-8-9-13-14(16)10-7-11-15(13)17(21)24-20(4,5)6/h7-12H,1-6H3
InChIKeyUKVFQPMRHLNEQF-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate

tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate (PubChem CID 89353926) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate
PubChem CID89353926
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Nametert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2c(OC(=O)C(C)(C)C)cccc12
InChIInChI=1S/C20H24O4/c1-19(2,3)18(22)23-16-12-8-9-13-14(16)10-7-11-15(13)17(21)24-20(4,5)6/h7-12H,1-6H3
InChIKeyUKVFQPMRHLNEQF-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
[5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate
CID 89353927
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
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate
CID 101443525
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
tert-butyl 1H-indole-4-carboxylate
CID 11206721
tert-butyl phenanthrene-4-carboxylate
CID 86199772
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate
CID 118047130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate?
The IUPAC name of tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate (CID 89353926) is tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate is CC(C)(C)OC(=O)c1cccc2c(OC(=O)C(C)(C)C)cccc12.
What is the InChIKey of tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate?
The InChIKey is UKVFQPMRHLNEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-19(2,3)18(22)23-16-12-8-9-13-14(16)10-7-11-15(13)17(21)24-20(4,5)6/h7-12H,1-6H3.
What are the key properties of tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate?
tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate is sourced from PubChem (CID 89353926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).