1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate

C12H12O5 — CID 21099286

IUPAC1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
SMILESCCC(=O)OC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H12O5/c1-3-10(13)17-12(15)9-6-4-8(5-7-9)11(14)16-2/h4-7H,3H2,1-2H3
InChIKeyNFMRHEMNRHBZID-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.57
Rot. Bonds3

About 1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate

1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate (PubChem CID 21099286) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
PubChem CID21099286
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
SMILESCCC(=O)OC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H12O5/c1-3-10(13)17-12(15)9-6-4-8(5-7-9)11(14)16-2/h4-7H,3H2,1-2H3
InChIKeyNFMRHEMNRHBZID-UHFFFAOYSA-N
XLogP1.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(2-propanoyloxyethoxy)benzoate
CID 59386419
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate
CID 59156957
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
benzyl propanoate;methyl benzoate
CID 70307580
hexane;methyl 4-methylbenzoate
CID 143689226
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate (CID 21099286) is 1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate is CCC(=O)OC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of 1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate?
The InChIKey is NFMRHEMNRHBZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-3-10(13)17-12(15)9-6-4-8(5-7-9)11(14)16-2/h4-7H,3H2,1-2H3.
What are the key properties of 1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate?
1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate has a molecular weight of 236.22 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 21099286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).