butyl (2S)-2-(4-ethylphenoxy)propanoate

C15H22O3 — CID 71346852

IUPACbutyl (2S)-2-(4-ethylphenoxy)propanoate
SMILESCCCCOC(=O)[C@H](C)Oc1ccc(CC)cc1
InChIInChI=1S/C15H22O3/c1-4-6-11-17-15(16)12(3)18-14-9-7-13(5-2)8-10-14/h7-10,12H,4-6,11H2,1-3H3/t12-/m0/s1
InChIKeyQEYBENWPCPEDBQ-LBPRGKRZSA-N
MW250.34 g/mol
LogP3.36
Rot. Bonds7

About butyl (2S)-2-(4-ethylphenoxy)propanoate

butyl (2S)-2-(4-ethylphenoxy)propanoate (PubChem CID 71346852) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is butyl (2S)-2-(4-ethylphenoxy)propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-(4-ethylphenoxy)propanoate
PubChem CID71346852
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebutyl (2S)-2-(4-ethylphenoxy)propanoate
SMILESCCCCOC(=O)[C@H](C)Oc1ccc(CC)cc1
InChIInChI=1S/C15H22O3/c1-4-6-11-17-15(16)12(3)18-14-9-7-13(5-2)8-10-14/h7-10,12H,4-6,11H2,1-3H3/t12-/m0/s1
InChIKeyQEYBENWPCPEDBQ-LBPRGKRZSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.36
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

butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
butyl 2-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901434
butyl 2-(3-hydroxyphenoxy)propanoate
CID 154641842
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415
2-(4-ethylphenoxy)pentan-3-one
CID 64866307
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
2-[(2R)-2-(4-aminophenoxy)propanoyl]oxyethyl (2R)-2-(4-aminophenoxy)propanoate
CID 124562471
butyl 2-[4-[(2-ethylphenyl)carbamoyl]phenoxy]propanoate
CID 4229096
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
2-(4-ethylphenoxy)-N-(4-heptoxyphenyl)propanamide
CID 4953412
pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate
CID 7672790

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(4-ethylphenoxy)propanoate?
The IUPAC name of butyl (2S)-2-(4-ethylphenoxy)propanoate (CID 71346852) is butyl (2S)-2-(4-ethylphenoxy)propanoate.
What is the SMILES notation for butyl (2S)-2-(4-ethylphenoxy)propanoate?
The canonical SMILES for butyl (2S)-2-(4-ethylphenoxy)propanoate is CCCCOC(=O)[C@H](C)Oc1ccc(CC)cc1.
What is the InChIKey of butyl (2S)-2-(4-ethylphenoxy)propanoate?
The InChIKey is QEYBENWPCPEDBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-6-11-17-15(16)12(3)18-14-9-7-13(5-2)8-10-14/h7-10,12H,4-6,11H2,1-3H3/t12-/m0/s1.
What are the key properties of butyl (2S)-2-(4-ethylphenoxy)propanoate?
butyl (2S)-2-(4-ethylphenoxy)propanoate has a molecular weight of 250.34 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(4-ethylphenoxy)propanoate is sourced from PubChem (CID 71346852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).