butyl 3-ethoxy-3-phenylpropanoate

C15H22O3 — CID 174751774

IUPACbutyl 3-ethoxy-3-phenylpropanoate
SMILESCCCCOC(=O)CC(OCC)c1ccccc1
InChIInChI=1S/C15H22O3/c1-3-5-11-18-15(16)12-14(17-4-2)13-9-7-6-8-10-13/h6-10,14H,3-5,11-12H2,1-2H3
InChIKeyPYQHKLVVHFRVGD-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.50
Rot. Bonds8

About butyl 3-ethoxy-3-phenylpropanoate

butyl 3-ethoxy-3-phenylpropanoate (PubChem CID 174751774) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is butyl 3-ethoxy-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl 3-ethoxy-3-phenylpropanoate
PubChem CID174751774
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebutyl 3-ethoxy-3-phenylpropanoate
SMILESCCCCOC(=O)CC(OCC)c1ccccc1
InChIInChI=1S/C15H22O3/c1-3-5-11-18-15(16)12-14(17-4-2)13-9-7-6-8-10-13/h6-10,14H,3-5,11-12H2,1-2H3
InChIKeyPYQHKLVVHFRVGD-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
1-ethoxy-1-phenylpentan-3-one
CID 3736570
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
octyl 4-amino-3-phenylbutanoate
CID 69403918
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
butyl 3-amino-4-phenylbutanoate
CID 147090513
butyl 5-phenylheptanoate
CID 175289062

Frequently Asked Questions

What is the IUPAC name of butyl 3-ethoxy-3-phenylpropanoate?
The IUPAC name of butyl 3-ethoxy-3-phenylpropanoate (CID 174751774) is butyl 3-ethoxy-3-phenylpropanoate.
What is the SMILES notation for butyl 3-ethoxy-3-phenylpropanoate?
The canonical SMILES for butyl 3-ethoxy-3-phenylpropanoate is CCCCOC(=O)CC(OCC)c1ccccc1.
What is the InChIKey of butyl 3-ethoxy-3-phenylpropanoate?
The InChIKey is PYQHKLVVHFRVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-11-18-15(16)12-14(17-4-2)13-9-7-6-8-10-13/h6-10,14H,3-5,11-12H2,1-2H3.
What are the key properties of butyl 3-ethoxy-3-phenylpropanoate?
butyl 3-ethoxy-3-phenylpropanoate has a molecular weight of 250.34 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-ethoxy-3-phenylpropanoate is sourced from PubChem (CID 174751774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).