methyl 4-(1-methoxy-2-oxopropoxy)benzoate

C12H14O5 — CID 142280334

IUPACmethyl 4-(1-methoxy-2-oxopropoxy)benzoate
SMILESCOC(=O)c1ccc(OC(OC)C(C)=O)cc1
InChIInChI=1S/C12H14O5/c1-8(13)12(16-3)17-10-6-4-9(5-7-10)11(14)15-2/h4-7,12H,1-3H3
InChIKeyPHVITGHCSJQZNC-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.41
Rot. Bonds5

About methyl 4-(1-methoxy-2-oxopropoxy)benzoate

methyl 4-(1-methoxy-2-oxopropoxy)benzoate (PubChem CID 142280334) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 4-(1-methoxy-2-oxopropoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-methoxy-2-oxopropoxy)benzoate
PubChem CID142280334
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl 4-(1-methoxy-2-oxopropoxy)benzoate
SMILESCOC(=O)c1ccc(OC(OC)C(C)=O)cc1
InChIInChI=1S/C12H14O5/c1-8(13)12(16-3)17-10-6-4-9(5-7-10)11(14)15-2/h4-7,12H,1-3H3
InChIKeyPHVITGHCSJQZNC-UHFFFAOYSA-N
XLogP1.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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methyl 4-[4-(4-propan-2-yloxyphenoxy)phenyl]benzoate
CID 155173763
methyl 4-[cyano(fluoro)methoxy]benzoate
CID 168787298
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-cyanatobenzoate
CID 54315897
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
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CID 138489958
methyl 4-(1-cyanopropoxy)benzoate
CID 65019391
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methoxy-2-oxopropoxy)benzoate?
The IUPAC name of methyl 4-(1-methoxy-2-oxopropoxy)benzoate (CID 142280334) is methyl 4-(1-methoxy-2-oxopropoxy)benzoate.
What is the SMILES notation for methyl 4-(1-methoxy-2-oxopropoxy)benzoate?
The canonical SMILES for methyl 4-(1-methoxy-2-oxopropoxy)benzoate is COC(=O)c1ccc(OC(OC)C(C)=O)cc1.
What is the InChIKey of methyl 4-(1-methoxy-2-oxopropoxy)benzoate?
The InChIKey is PHVITGHCSJQZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-8(13)12(16-3)17-10-6-4-9(5-7-10)11(14)15-2/h4-7,12H,1-3H3.
What are the key properties of methyl 4-(1-methoxy-2-oxopropoxy)benzoate?
methyl 4-(1-methoxy-2-oxopropoxy)benzoate has a molecular weight of 238.24 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methoxy-2-oxopropoxy)benzoate is sourced from PubChem (CID 142280334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).