[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate

C15H22O3 — CID 102004019

IUPAC[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)COCCc1ccccc1
InChIInChI=1S/C15H22O3/c1-3-7-15(16)18-13(2)12-17-11-10-14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10-12H2,1-2H3/t13-/m0/s1
InChIKeyNHDUIRUKBPGBGI-ZDUSSCGKSA-N
MW250.34 g/mol
LogP2.98
Rot. Bonds8

About [(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate

[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate (PubChem CID 102004019) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate.

Molecular Properties

Compound Name[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate
PubChem CID102004019
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)COCCc1ccccc1
InChIInChI=1S/C15H22O3/c1-3-7-15(16)18-13(2)12-17-11-10-14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10-12H2,1-2H3/t13-/m0/s1
InChIKeyNHDUIRUKBPGBGI-ZDUSSCGKSA-N
XLogP2.98
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 ≤ 52.98
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

butan-2-yl 3-phenylpropanoate
CID 562005
4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
CID 91703220
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
1-benzylsulfanylethyl butanoate
CID 102387800
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
1-(2-phenylethoxy)butane-2,3-diol
CID 175116942
4-phenylbutyl butanoate
CID 59678642
diphenoxymethyl butanoate
CID 66798097
methane;1-phenylethyl butanoate
CID 175131064
3-[4-(2-phenylethoxy)butanoylamino]butanoic acid
CID 119220650
1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate
CID 139775027

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate?
The IUPAC name of [(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate (CID 102004019) is [(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate.
What is the SMILES notation for [(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate?
The canonical SMILES for [(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate is CCCC(=O)O[C@@H](C)COCCc1ccccc1.
What is the InChIKey of [(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate?
The InChIKey is NHDUIRUKBPGBGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-7-15(16)18-13(2)12-17-11-10-14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,10-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate?
[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate has a molecular weight of 250.34 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate is sourced from PubChem (CID 102004019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).