ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate

C16H20O5 — CID 131722513

IUPACethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate
SMILESCCOC(=O)C(OC(C)=O)C(=O)CCc1cccc(C)c1
InChIInChI=1S/C16H20O5/c1-4-20-16(19)15(21-12(3)17)14(18)9-8-13-7-5-6-11(2)10-13/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyNBMITCRUZGSOFR-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.99
Rot. Bonds7

About ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate

ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate (PubChem CID 131722513) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate
PubChem CID131722513
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nameethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate
SMILESCCOC(=O)C(OC(C)=O)C(=O)CCc1cccc(C)c1
InChIInChI=1S/C16H20O5/c1-4-20-16(19)15(21-12(3)17)14(18)9-8-13-7-5-6-11(2)10-13/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyNBMITCRUZGSOFR-UHFFFAOYSA-N
XLogP1.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-(3-methylphenyl)propanoate
CID 51514544
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
N,N-diethyl-3-(3-methylphenyl)propanamide
CID 60701900
ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
CID 129395805
ethyl 2-[3-(3-methylphenyl)propanoyl-propylamino]acetate
CID 61073689
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
N-(2-aminoethyl)-3-(3-methylphenyl)-N-propylpropanamide
CID 62367401
N-methyl-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 78844007
N-methyl-N-[2-(3-methylphenyl)ethyl]pentanamide
CID 23577992
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
ethyl (E)-5-(3-methylphenyl)pent-2-enoate
CID 140750372

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate?
The IUPAC name of ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate (CID 131722513) is ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate.
What is the SMILES notation for ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate?
The canonical SMILES for ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate is CCOC(=O)C(OC(C)=O)C(=O)CCc1cccc(C)c1.
What is the InChIKey of ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate?
The InChIKey is NBMITCRUZGSOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-20-16(19)15(21-12(3)17)14(18)9-8-13-7-5-6-11(2)10-13/h5-7,10,15H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate?
ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate has a molecular weight of 292.33 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-5-(3-methylphenyl)-3-oxopentanoate is sourced from PubChem (CID 131722513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).