methyl 3-acetyl-4-prop-2-enoxybenzoate

C13H14O4 — CID 97033850

IUPACmethyl 3-acetyl-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC)cc1C(C)=O
InChIInChI=1S/C13H14O4/c1-4-7-17-12-6-5-10(13(15)16-3)8-11(12)9(2)14/h4-6,8H,1,7H2,2-3H3
InChIKeyMDHXASZLOVFHAB-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.24
Rot. Bonds5

About methyl 3-acetyl-4-prop-2-enoxybenzoate

methyl 3-acetyl-4-prop-2-enoxybenzoate (PubChem CID 97033850) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-acetyl-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Namemethyl 3-acetyl-4-prop-2-enoxybenzoate
PubChem CID97033850
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 3-acetyl-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC)cc1C(C)=O
InChIInChI=1S/C13H14O4/c1-4-7-17-12-6-5-10(13(15)16-3)8-11(12)9(2)14/h4-6,8H,1,7H2,2-3H3
InChIKeyMDHXASZLOVFHAB-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
CID 71429807
methyl 3-acetyl-4-propoxybenzoate
CID 18404776
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
methyl 3-hydroxy-4-methyl-5-prop-2-enoxybenzoate
CID 156828758

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-4-prop-2-enoxybenzoate?
The IUPAC name of methyl 3-acetyl-4-prop-2-enoxybenzoate (CID 97033850) is methyl 3-acetyl-4-prop-2-enoxybenzoate.
What is the SMILES notation for methyl 3-acetyl-4-prop-2-enoxybenzoate?
The canonical SMILES for methyl 3-acetyl-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OC)cc1C(C)=O.
What is the InChIKey of methyl 3-acetyl-4-prop-2-enoxybenzoate?
The InChIKey is MDHXASZLOVFHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-4-7-17-12-6-5-10(13(15)16-3)8-11(12)9(2)14/h4-6,8H,1,7H2,2-3H3.
What are the key properties of methyl 3-acetyl-4-prop-2-enoxybenzoate?
methyl 3-acetyl-4-prop-2-enoxybenzoate has a molecular weight of 234.25 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-4-prop-2-enoxybenzoate is sourced from PubChem (CID 97033850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).