methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate

C16H22O4 — CID 54410073

IUPACmethyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCc1cc(C(C)C)ccc1OC
InChIInChI=1S/C16H22O4/c1-11(2)12-6-8-15(19-3)13(9-12)5-7-14(17)10-16(18)20-4/h6,8-9,11H,5,7,10H2,1-4H3
InChIKeyVTMLUTOAMIOBFA-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.88
Rot. Bonds7

About methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate

methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate (PubChem CID 54410073) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate
PubChem CID54410073
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCc1cc(C(C)C)ccc1OC
InChIInChI=1S/C16H22O4/c1-11(2)12-6-8-15(19-3)13(9-12)5-7-14(17)10-16(18)20-4/h6,8-9,11H,5,7,10H2,1-4H3
InChIKeyVTMLUTOAMIOBFA-UHFFFAOYSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 110780628
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-(methylamino)propanamide
CID 115153227
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one
CID 115235635
2-hydroxy-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 94687136
methyl 3-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethylpropanoate
CID 116927536
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide
CID 115167836
2-(2-methoxy-5-propan-2-ylphenyl)-N,N-dimethylethanamine
CID 117043743
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide
CID 115167149
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
CID 115218601
2-amino-3-(2-methoxy-5-propan-2-ylphenyl)-N'-methylpropanehydrazide
CID 116849515
methyl 3-(5-iodo-2-methoxyphenyl)propanoate
CID 82552102
3-(2-methoxy-5-pentan-3-ylphenyl)propanoic acid
CID 117379450

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate?
The IUPAC name of methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate (CID 54410073) is methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate.
What is the SMILES notation for methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate?
The canonical SMILES for methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate is COC(=O)CC(=O)CCc1cc(C(C)C)ccc1OC.
What is the InChIKey of methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate?
The InChIKey is VTMLUTOAMIOBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(2)12-6-8-15(19-3)13(9-12)5-7-14(17)10-16(18)20-4/h6,8-9,11H,5,7,10H2,1-4H3.
What are the key properties of methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate?
methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate has a molecular weight of 278.35 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate is sourced from PubChem (CID 54410073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).