ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate

C15H18O4 — CID 102172343

IUPACethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1cccc(C)c1
InChIInChI=1S/C15H18O4/c1-5-18-15(17)11(3)14(19-12(4)16)13-8-6-7-10(2)9-13/h6-9,14H,3,5H2,1-2,4H3
InChIKeySBPNZXPNLUENIM-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.72
Rot. Bonds5

About ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate

ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate (PubChem CID 102172343) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate
PubChem CID102172343
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Nameethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1cccc(C)c1
InChIInChI=1S/C15H18O4/c1-5-18-15(17)11(3)14(19-12(4)16)13-8-6-7-10(2)9-13/h6-9,14H,3,5H2,1-2,4H3
InChIKeySBPNZXPNLUENIM-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methylidene-1-(3-methylphenyl)-3-oxobutyl] acetate
CID 102410139
ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate
CID 131974450
acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate
CID 158150253
ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
CID 23649686
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
1-(3-methylphenyl)-1-propoxypropan-2-one
CID 83225723
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
2-aminooxy-2-(3-methylphenyl)acetic acid
CID 105439252

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate (CID 102172343) is ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(OC(C)=O)c1cccc(C)c1.
What is the InChIKey of ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate?
The InChIKey is SBPNZXPNLUENIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-5-18-15(17)11(3)14(19-12(4)16)13-8-6-7-10(2)9-13/h6-9,14H,3,5H2,1-2,4H3.
What are the key properties of ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate?
ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate has a molecular weight of 262.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 102172343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).