1-phenylpropyl 2-ethylbutanoate

C15H22O2 — CID 91699432

IUPAC1-phenylpropyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC(CC)c1ccccc1
InChIInChI=1S/C15H22O2/c1-4-12(5-2)15(16)17-14(6-3)13-10-8-7-9-11-13/h7-12,14H,4-6H2,1-3H3
InChIKeyFLGVSBMLWRVPPR-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.12
Rot. Bonds6

About 1-phenylpropyl 2-ethylbutanoate

1-phenylpropyl 2-ethylbutanoate (PubChem CID 91699432) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-phenylpropyl 2-ethylbutanoate.

Molecular Properties

Compound Name1-phenylpropyl 2-ethylbutanoate
PubChem CID91699432
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-phenylpropyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC(CC)c1ccccc1
InChIInChI=1S/C15H22O2/c1-4-12(5-2)15(16)17-14(6-3)13-10-8-7-9-11-13/h7-12,14H,4-6H2,1-3H3
InChIKeyFLGVSBMLWRVPPR-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl 2-ethylbutanoate?
The IUPAC name of 1-phenylpropyl 2-ethylbutanoate (CID 91699432) is 1-phenylpropyl 2-ethylbutanoate.
What is the SMILES notation for 1-phenylpropyl 2-ethylbutanoate?
The canonical SMILES for 1-phenylpropyl 2-ethylbutanoate is CCC(CC)C(=O)OC(CC)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 2-ethylbutanoate?
The InChIKey is FLGVSBMLWRVPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-12(5-2)15(16)17-14(6-3)13-10-8-7-9-11-13/h7-12,14H,4-6H2,1-3H3.
What are the key properties of 1-phenylpropyl 2-ethylbutanoate?
1-phenylpropyl 2-ethylbutanoate has a molecular weight of 234.34 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 2-ethylbutanoate is sourced from PubChem (CID 91699432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).