ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate

C26H34O7 — CID 161281171

IUPACethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)OC(C)=O.CCOC(=O)C(O)CCc1ccccc1
InChIInChI=1S/C14H18O4.C12H16O3/c1-3-17-14(16)13(18-11(2)15)10-9-12-7-5-4-6-8-12;1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h4-8,13H,3,9-10H2,1-2H3;3-7,11,13H,2,8-9H2,1H3
InChIKeyVFCJLTHRIHLSRH-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.66
Rot. Bonds11

About ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate

ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate (PubChem CID 161281171) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
PubChem CID161281171
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Nameethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)OC(C)=O.CCOC(=O)C(O)CCc1ccccc1
InChIInChI=1S/C14H18O4.C12H16O3/c1-3-17-14(16)13(18-11(2)15)10-9-12-7-5-4-6-8-12;1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h4-8,13H,3,9-10H2,1-2H3;3-7,11,13H,2,8-9H2,1H3
InChIKeyVFCJLTHRIHLSRH-UHFFFAOYSA-N
XLogP3.66
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate
CID 102149568
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
ethyl (1-hydroxy-3-phenylpropyl) carbonate
CID 70451495
ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate
CID 67031076
[4-(difluoromethylidene)-1-phenylnonan-3-yl] acetate
CID 11130694
ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate
CID 142707061
(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one
CID 100977771
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate?
The IUPAC name of ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate (CID 161281171) is ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate?
The canonical SMILES for ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)OC(C)=O.CCOC(=O)C(O)CCc1ccccc1.
What is the InChIKey of ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate?
The InChIKey is VFCJLTHRIHLSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4.C12H16O3/c1-3-17-14(16)13(18-11(2)15)10-9-12-7-5-4-6-8-12;1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h4-8,13H,3,9-10H2,1-2H3;3-7,11,13H,2,8-9H2,1H3.
What are the key properties of ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate?
ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate has a molecular weight of 458.55 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 161281171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).