1-phenylethyl 2-methylbutanoate

C13H18O2 — CID 3021157

IUPAC1-phenylethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-4-10(2)13(14)15-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChIKeyKOQHMJIFZXCPNR-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.34
Rot. Bonds4

About 1-phenylethyl 2-methylbutanoate

1-phenylethyl 2-methylbutanoate (PubChem CID 3021157) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-phenylethyl 2-methylbutanoate.

Molecular Properties

Compound Name1-phenylethyl 2-methylbutanoate
PubChem CID3021157
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name1-phenylethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-4-10(2)13(14)15-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChIKeyKOQHMJIFZXCPNR-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-methylbutanoate?
The IUPAC name of 1-phenylethyl 2-methylbutanoate (CID 3021157) is 1-phenylethyl 2-methylbutanoate.
What is the SMILES notation for 1-phenylethyl 2-methylbutanoate?
The canonical SMILES for 1-phenylethyl 2-methylbutanoate is CCC(C)C(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-methylbutanoate?
The InChIKey is KOQHMJIFZXCPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-10(2)13(14)15-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3.
What are the key properties of 1-phenylethyl 2-methylbutanoate?
1-phenylethyl 2-methylbutanoate has a molecular weight of 206.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-methylbutanoate is sourced from PubChem (CID 3021157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).