methyl 3-acetyl-4-propoxybenzoate

C13H16O4 — CID 18404776

IUPACmethyl 3-acetyl-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC)cc1C(C)=O
InChIInChI=1S/C13H16O4/c1-4-7-17-12-6-5-10(13(15)16-3)8-11(12)9(2)14/h5-6,8H,4,7H2,1-3H3
InChIKeyZHWXQBLTXQSITN-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.46
Rot. Bonds5

About methyl 3-acetyl-4-propoxybenzoate

methyl 3-acetyl-4-propoxybenzoate (PubChem CID 18404776) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-acetyl-4-propoxybenzoate.

Molecular Properties

Compound Namemethyl 3-acetyl-4-propoxybenzoate
PubChem CID18404776
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 3-acetyl-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC)cc1C(C)=O
InChIInChI=1S/C13H16O4/c1-4-7-17-12-6-5-10(13(15)16-3)8-11(12)9(2)14/h5-6,8H,4,7H2,1-3H3
InChIKeyZHWXQBLTXQSITN-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 5-acetyl-2-pentoxybenzoate
CID 121004853
methyl 3-formamido-4-propoxybenzoate
CID 135191960
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 5-iodo-2-propoxybenzoate
CID 69136629
1-(5-methylsulfanyl-2-propoxyphenyl)ethanone
CID 70152546
methyl 3,4,5-tripropoxybenzoate
CID 19820325
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-4-propoxybenzoate?
The IUPAC name of methyl 3-acetyl-4-propoxybenzoate (CID 18404776) is methyl 3-acetyl-4-propoxybenzoate.
What is the SMILES notation for methyl 3-acetyl-4-propoxybenzoate?
The canonical SMILES for methyl 3-acetyl-4-propoxybenzoate is CCCOc1ccc(C(=O)OC)cc1C(C)=O.
What is the InChIKey of methyl 3-acetyl-4-propoxybenzoate?
The InChIKey is ZHWXQBLTXQSITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-7-17-12-6-5-10(13(15)16-3)8-11(12)9(2)14/h5-6,8H,4,7H2,1-3H3.
What are the key properties of methyl 3-acetyl-4-propoxybenzoate?
methyl 3-acetyl-4-propoxybenzoate has a molecular weight of 236.27 g/mol, XLogP of 2.46, 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-propoxybenzoate is sourced from PubChem (CID 18404776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).