2-phenylethyl 3-methylbutanoate

C13H18O2 — CID 8792

IUPAC2-phenylethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyJIMGVOCOYZFDKB-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.82
Rot. Bonds5

About 2-phenylethyl 3-methylbutanoate

2-phenylethyl 3-methylbutanoate (PubChem CID 8792) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-phenylethyl 3-methylbutanoate.

Molecular Properties

Compound Name2-phenylethyl 3-methylbutanoate
PubChem CID8792
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name2-phenylethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyJIMGVOCOYZFDKB-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 ≤ 500206.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl acetate
CID 8785
2-Phenylethyl propionate
CID 31225
Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
2-Phenylethyl Acetate
CID 7654
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Isopropyl Phenylacetate
CID 62553

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-methylbutanoate?
The IUPAC name of 2-phenylethyl 3-methylbutanoate (CID 8792) is 2-phenylethyl 3-methylbutanoate.
What is the SMILES notation for 2-phenylethyl 3-methylbutanoate?
The canonical SMILES for 2-phenylethyl 3-methylbutanoate is CC(C)CC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 3-methylbutanoate?
The InChIKey is JIMGVOCOYZFDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 2-phenylethyl 3-methylbutanoate?
2-phenylethyl 3-methylbutanoate has a molecular weight of 206.29 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 2-phenylethyl 3-methylbutanoate is sourced from PubChem (CID 8792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).