1-naphthalen-2-ylethyl 3-methylbutanoate

C17H20O2 — CID 46886042

IUPAC1-naphthalen-2-ylethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C)c1ccc2ccccc2c1
InChIInChI=1S/C17H20O2/c1-12(2)10-17(18)19-13(3)15-9-8-14-6-4-5-7-16(14)11-15/h4-9,11-13H,10H2,1-3H3
InChIKeyMBFIYSQXKXRGSJ-UHFFFAOYSA-N
MW256.35 g/mol
LogP4.49
Rot. Bonds4

About 1-naphthalen-2-ylethyl 3-methylbutanoate

1-naphthalen-2-ylethyl 3-methylbutanoate (PubChem CID 46886042) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-naphthalen-2-ylethyl 3-methylbutanoate.

Molecular Properties

Compound Name1-naphthalen-2-ylethyl 3-methylbutanoate
PubChem CID46886042
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name1-naphthalen-2-ylethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C)c1ccc2ccccc2c1
InChIInChI=1S/C17H20O2/c1-12(2)10-17(18)19-13(3)15-9-8-14-6-4-5-7-16(14)11-15/h4-9,11-13H,10H2,1-3H3
InChIKeyMBFIYSQXKXRGSJ-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-ylethyl 3-methylbutanoate?
The IUPAC name of 1-naphthalen-2-ylethyl 3-methylbutanoate (CID 46886042) is 1-naphthalen-2-ylethyl 3-methylbutanoate.
What is the SMILES notation for 1-naphthalen-2-ylethyl 3-methylbutanoate?
The canonical SMILES for 1-naphthalen-2-ylethyl 3-methylbutanoate is CC(C)CC(=O)OC(C)c1ccc2ccccc2c1.
What is the InChIKey of 1-naphthalen-2-ylethyl 3-methylbutanoate?
The InChIKey is MBFIYSQXKXRGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-12(2)10-17(18)19-13(3)15-9-8-14-6-4-5-7-16(14)11-15/h4-9,11-13H,10H2,1-3H3.
What are the key properties of 1-naphthalen-2-ylethyl 3-methylbutanoate?
1-naphthalen-2-ylethyl 3-methylbutanoate has a molecular weight of 256.35 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-ylethyl 3-methylbutanoate is sourced from PubChem (CID 46886042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).