[5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate

C16H20O5 — CID 131861897

IUPAC[5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate
SMILESCOC(=O)CCCC(OC(=O)c1ccccc1)C1OC1C
InChIInChI=1S/C16H20O5/c1-11-15(20-11)13(9-6-10-14(17)19-2)21-16(18)12-7-4-3-5-8-12/h3-5,7-8,11,13,15H,6,9-10H2,1-2H3
InChIKeyGSNOFCZSRCAHAW-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.34
Rot. Bonds7

About [5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate

[5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate (PubChem CID 131861897) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is [5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate.

Molecular Properties

Compound Name[5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate
PubChem CID131861897
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name[5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate
SMILESCOC(=O)CCCC(OC(=O)c1ccccc1)C1OC1C
InChIInChI=1S/C16H20O5/c1-11-15(20-11)13(9-6-10-14(17)19-2)21-16(18)12-7-4-3-5-8-12/h3-5,7-8,11,13,15H,6,9-10H2,1-2H3
InChIKeyGSNOFCZSRCAHAW-UHFFFAOYSA-N
XLogP2.34
TPSA65.13 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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5,5-diphenylpentanoate
CID 10923549
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate
CID 135066312
[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate
CID 101178489
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
methyl 4-benzamidobutanoate
CID 13197711
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
[(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate
CID 68993286
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 5-hydroxyimino-5-phenylpentanoate
CID 85308138
methyl 5-anilino-5-phenylpentanoate
CID 11818425

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate?
The IUPAC name of [5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate (CID 131861897) is [5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate.
What is the SMILES notation for [5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate?
The canonical SMILES for [5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate is COC(=O)CCCC(OC(=O)c1ccccc1)C1OC1C.
What is the InChIKey of [5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate?
The InChIKey is GSNOFCZSRCAHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-11-15(20-11)13(9-6-10-14(17)19-2)21-16(18)12-7-4-3-5-8-12/h3-5,7-8,11,13,15H,6,9-10H2,1-2H3.
What are the key properties of [5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate?
[5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate has a molecular weight of 292.33 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate is sourced from PubChem (CID 131861897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).