3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate

C18H22O3 — CID 86034979

IUPAC3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate
SMILESCC(OC(=O)COc1ccc2ccccc2c1)C(C)(C)C
InChIInChI=1S/C18H22O3/c1-13(18(2,3)4)21-17(19)12-20-16-10-9-14-7-5-6-8-15(14)11-16/h5-11,13H,12H2,1-4H3
InChIKeySQYRODJODBGULC-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.20
Rot. Bonds4

About 3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate

3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate (PubChem CID 86034979) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate
PubChem CID86034979
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate
SMILESCC(OC(=O)COc1ccc2ccccc2c1)C(C)(C)C
InChIInChI=1S/C18H22O3/c1-13(18(2,3)4)21-17(19)12-20-16-10-9-14-7-5-6-8-15(14)11-16/h5-11,13H,12H2,1-4H3
InChIKeySQYRODJODBGULC-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate?
The IUPAC name of 3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate (CID 86034979) is 3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate?
The canonical SMILES for 3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate is CC(OC(=O)COc1ccc2ccccc2c1)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate?
The InChIKey is SQYRODJODBGULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-13(18(2,3)4)21-17(19)12-20-16-10-9-14-7-5-6-8-15(14)11-16/h5-11,13H,12H2,1-4H3.
What are the key properties of 3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate?
3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate has a molecular weight of 286.37 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate is sourced from PubChem (CID 86034979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).