methyl 3-acetyl-4-(2-methylpropoxy)benzoate

C14H18O4 — CID 97033851

IUPACmethyl 3-acetyl-4-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(C)C)c(C(C)=O)c1
InChIInChI=1S/C14H18O4/c1-9(2)8-18-13-6-5-11(14(16)17-4)7-12(13)10(3)15/h5-7,9H,8H2,1-4H3
InChIKeyAADUTAPZGGSZMX-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.71
Rot. Bonds5

About methyl 3-acetyl-4-(2-methylpropoxy)benzoate

methyl 3-acetyl-4-(2-methylpropoxy)benzoate (PubChem CID 97033851) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 3-acetyl-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-acetyl-4-(2-methylpropoxy)benzoate
PubChem CID97033851
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 3-acetyl-4-(2-methylpropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(C)C)c(C(C)=O)c1
InChIInChI=1S/C14H18O4/c1-9(2)8-18-13-6-5-11(14(16)17-4)7-12(13)10(3)15/h5-7,9H,8H2,1-4H3
InChIKeyAADUTAPZGGSZMX-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854
methyl 3-acetyl-4-propoxybenzoate
CID 18404776
methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-methylpropoxy)benzoate
CID 118626481
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
4-(2-methylpropoxy)benzene-1,3-dicarboxamide
CID 162371646
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194535
methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate
CID 154656104

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-4-(2-methylpropoxy)benzoate?
The IUPAC name of methyl 3-acetyl-4-(2-methylpropoxy)benzoate (CID 97033851) is methyl 3-acetyl-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for methyl 3-acetyl-4-(2-methylpropoxy)benzoate?
The canonical SMILES for methyl 3-acetyl-4-(2-methylpropoxy)benzoate is COC(=O)c1ccc(OCC(C)C)c(C(C)=O)c1.
What is the InChIKey of methyl 3-acetyl-4-(2-methylpropoxy)benzoate?
The InChIKey is AADUTAPZGGSZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(2)8-18-13-6-5-11(14(16)17-4)7-12(13)10(3)15/h5-7,9H,8H2,1-4H3.
What are the key properties of methyl 3-acetyl-4-(2-methylpropoxy)benzoate?
methyl 3-acetyl-4-(2-methylpropoxy)benzoate has a molecular weight of 250.29 g/mol, XLogP of 2.71, 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-(2-methylpropoxy)benzoate is sourced from PubChem (CID 97033851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).