ethyl 3-methyl-4-phenylbutanoate

C13H18O2 — CID 12506548

IUPACethyl 3-methyl-4-phenylbutanoate
SMILESCCOC(=O)CC(C)Cc1ccccc1
InChIInChI=1S/C13H18O2/c1-3-15-13(14)10-11(2)9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyZXWNHGWGQBMVLQ-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.82
Rot. Bonds5

About ethyl 3-methyl-4-phenylbutanoate

ethyl 3-methyl-4-phenylbutanoate (PubChem CID 12506548) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is ethyl 3-methyl-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-phenylbutanoate
PubChem CID12506548
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Nameethyl 3-methyl-4-phenylbutanoate
SMILESCCOC(=O)CC(C)Cc1ccccc1
InChIInChI=1S/C13H18O2/c1-3-15-13(14)10-11(2)9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyZXWNHGWGQBMVLQ-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-phenylbutanoate?
The IUPAC name of ethyl 3-methyl-4-phenylbutanoate (CID 12506548) is ethyl 3-methyl-4-phenylbutanoate.
What is the SMILES notation for ethyl 3-methyl-4-phenylbutanoate?
The canonical SMILES for ethyl 3-methyl-4-phenylbutanoate is CCOC(=O)CC(C)Cc1ccccc1.
What is the InChIKey of ethyl 3-methyl-4-phenylbutanoate?
The InChIKey is ZXWNHGWGQBMVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-15-13(14)10-11(2)9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-phenylbutanoate?
ethyl 3-methyl-4-phenylbutanoate has a molecular weight of 206.28 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-phenylbutanoate is sourced from PubChem (CID 12506548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).