ethane;(3-oxo-1-phenylbutan-2-yl) acetate

C14H20O3 — CID 143592709

IUPACethane;(3-oxo-1-phenylbutan-2-yl) acetate
SMILESCC.CC(=O)OC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H14O3.C2H6/c1-9(13)12(15-10(2)14)8-11-6-4-3-5-7-11;1-2/h3-7,12H,8H2,1-2H3;1-2H3
InChIKeyYHLMBPWKFHBDRA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.78
Rot. Bonds4

About ethane;(3-oxo-1-phenylbutan-2-yl) acetate

ethane;(3-oxo-1-phenylbutan-2-yl) acetate (PubChem CID 143592709) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethane;(3-oxo-1-phenylbutan-2-yl) acetate.

Molecular Properties

Compound Nameethane;(3-oxo-1-phenylbutan-2-yl) acetate
PubChem CID143592709
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethane;(3-oxo-1-phenylbutan-2-yl) acetate
SMILESCC.CC(=O)OC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H14O3.C2H6/c1-9(13)12(15-10(2)14)8-11-6-4-3-5-7-11;1-2/h3-7,12H,8H2,1-2H3;1-2H3
InChIKeyYHLMBPWKFHBDRA-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-aminooxy-4-phenylbutan-2-one
CID 177137013
[(2S)-1-(4-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl] acetate
CID 15421892
2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 69398659
[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] acetate
CID 67657735
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
2-acetyloxy-3-(3-aminophenyl)propanoic acid
CID 18405431
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403

Frequently Asked Questions

What is the IUPAC name of ethane;(3-oxo-1-phenylbutan-2-yl) acetate?
The IUPAC name of ethane;(3-oxo-1-phenylbutan-2-yl) acetate (CID 143592709) is ethane;(3-oxo-1-phenylbutan-2-yl) acetate.
What is the SMILES notation for ethane;(3-oxo-1-phenylbutan-2-yl) acetate?
The canonical SMILES for ethane;(3-oxo-1-phenylbutan-2-yl) acetate is CC.CC(=O)OC(Cc1ccccc1)C(C)=O.
What is the InChIKey of ethane;(3-oxo-1-phenylbutan-2-yl) acetate?
The InChIKey is YHLMBPWKFHBDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C2H6/c1-9(13)12(15-10(2)14)8-11-6-4-3-5-7-11;1-2/h3-7,12H,8H2,1-2H3;1-2H3.
What are the key properties of ethane;(3-oxo-1-phenylbutan-2-yl) acetate?
ethane;(3-oxo-1-phenylbutan-2-yl) acetate has a molecular weight of 236.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-oxo-1-phenylbutan-2-yl) acetate is sourced from PubChem (CID 143592709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).