[2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate

C16H20O4 — CID 145309466

IUPAC[2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CCC=O)ccc1COC
InChIInChI=1S/C16H20O4/c1-12(2)16(18)20-11-15-9-13(5-4-8-17)6-7-14(15)10-19-3/h6-9H,1,4-5,10-11H2,2-3H3
InChIKeyAMVNKJRFHBUUEO-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.58
Rot. Bonds8

About [2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate

[2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 145309466) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID145309466
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CCC=O)ccc1COC
InChIInChI=1S/C16H20O4/c1-12(2)16(18)20-11-15-9-13(5-4-8-17)6-7-14(15)10-19-3/h6-9H,1,4-5,10-11H2,2-3H3
InChIKeyAMVNKJRFHBUUEO-UHFFFAOYSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-methylphenyl]methyl 2-methylprop-2-enoate
CID 134200295
[2-(hydroxymethyl)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193028
[4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134529053
[4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane
CID 123297165
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
(2-ethylphenyl)methyl 2-methylprop-2-enoate
CID 22748890
[4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane
CID 158182967
[2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 66870935
[4-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 139641232
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074
[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193104
[5-(3-fluoropropyl)-2-[4-(2-hydroxyethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134193218

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate (CID 145309466) is [2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(CCC=O)ccc1COC.
What is the InChIKey of [2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is AMVNKJRFHBUUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(2)16(18)20-11-15-9-13(5-4-8-17)6-7-14(15)10-19-3/h6-9H,1,4-5,10-11H2,2-3H3.
What are the key properties of [2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate?
[2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 145309466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).