methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate

C18H22O3 — CID 79304282

IUPACmethyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate
SMILESCOC(=O)C(O)(C(C)C)C(C)c1ccc2ccccc2c1
InChIInChI=1S/C18H22O3/c1-12(2)18(20,17(19)21-4)13(3)15-10-9-14-7-5-6-8-16(14)11-15/h5-13,20H,1-4H3
InChIKeyNXSJPNPRAXZBTE-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.50
Rot. Bonds4

About methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate

methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate (PubChem CID 79304282) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate
PubChem CID79304282
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namemethyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate
SMILESCOC(=O)C(O)(C(C)C)C(C)c1ccc2ccccc2c1
InChIInChI=1S/C18H22O3/c1-12(2)18(20,17(19)21-4)13(3)15-10-9-14-7-5-6-8-16(14)11-15/h5-13,20H,1-4H3
InChIKeyNXSJPNPRAXZBTE-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
CID 101238561
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
methyl 3,3,3-trifluoro-2-naphthalen-2-ylpropanoate
CID 162623015
methyl (2R)-2-amino-3-methyl-2-(naphthalen-2-ylmethyl)butanoate
CID 134918284
methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 52951685
3-(1-naphthalen-2-ylethylamino)propanoic acid
CID 43087222
methyl 2-(dimethylamino)-2-naphthalen-2-ylacetate
CID 116857164
methyl 2-naphthalen-2-yl-3-oxopropanoate
CID 175120157
2-(1-naphthalen-2-ylethylamino)ethylurea
CID 83111282
2-methoxy-N-(1-naphthalen-2-ylethyl)acetamide
CID 43011314

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate?
The IUPAC name of methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate (CID 79304282) is methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate.
What is the SMILES notation for methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate?
The canonical SMILES for methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate is COC(=O)C(O)(C(C)C)C(C)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate?
The InChIKey is NXSJPNPRAXZBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-12(2)18(20,17(19)21-4)13(3)15-10-9-14-7-5-6-8-16(14)11-15/h5-13,20H,1-4H3.
What are the key properties of methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate?
methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate has a molecular weight of 286.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate is sourced from PubChem (CID 79304282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).