methyl 3-tert-butylnaphthalene-2-carboxylate

C16H18O2 — CID 58452214

IUPACmethyl 3-tert-butylnaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1C(C)(C)C
InChIInChI=1S/C16H18O2/c1-16(2,3)14-10-12-8-6-5-7-11(12)9-13(14)15(17)18-4/h5-10H,1-4H3
InChIKeyGJWGIGJGMWWYQA-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.92
Rot. Bonds1

About methyl 3-tert-butylnaphthalene-2-carboxylate

methyl 3-tert-butylnaphthalene-2-carboxylate (PubChem CID 58452214) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 3-tert-butylnaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-tert-butylnaphthalene-2-carboxylate
PubChem CID58452214
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namemethyl 3-tert-butylnaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1C(C)(C)C
InChIInChI=1S/C16H18O2/c1-16(2,3)14-10-12-8-6-5-7-11(12)9-13(14)15(17)18-4/h5-10H,1-4H3
InChIKeyGJWGIGJGMWWYQA-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
ethane;methyl 3-iodonaphthalene-2-carboxylate
CID 91057809
2,3-ditert-butylnaphthalene
CID 14173307
methyl 2-tert-butyl-5-nitrosobenzoate
CID 163539402
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
CID 117246678
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid
CID 174515106

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butylnaphthalene-2-carboxylate?
The IUPAC name of methyl 3-tert-butylnaphthalene-2-carboxylate (CID 58452214) is methyl 3-tert-butylnaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-tert-butylnaphthalene-2-carboxylate?
The canonical SMILES for methyl 3-tert-butylnaphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1C(C)(C)C.
What is the InChIKey of methyl 3-tert-butylnaphthalene-2-carboxylate?
The InChIKey is GJWGIGJGMWWYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-16(2,3)14-10-12-8-6-5-7-11(12)9-13(14)15(17)18-4/h5-10H,1-4H3.
What are the key properties of methyl 3-tert-butylnaphthalene-2-carboxylate?
methyl 3-tert-butylnaphthalene-2-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butylnaphthalene-2-carboxylate is sourced from PubChem (CID 58452214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).