[2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate

C20H18O8 — CID 59168438

IUPAC[2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCOC(=O)c1ccccc1OC(=O)CC(C)=O
InChIInChI=1S/C20H18O8/c1-13(21)11-18(22)28-17-10-6-4-8-15(17)20(24)27-12-26-19(23)14-7-3-5-9-16(14)25-2/h3-10H,11-12H2,1-2H3
InChIKeyLHMPNVBTUPIJGV-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.55
Rot. Bonds8

About [2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate

[2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate (PubChem CID 59168438) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate
PubChem CID59168438
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name[2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCOC(=O)c1ccccc1OC(=O)CC(C)=O
InChIInChI=1S/C20H18O8/c1-13(21)11-18(22)28-17-10-6-4-8-15(17)20(24)27-12-26-19(23)14-7-3-5-9-16(14)25-2/h3-10H,11-12H2,1-2H3
InChIKeyLHMPNVBTUPIJGV-UHFFFAOYSA-N
XLogP2.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-methoxybenzoate
CID 178037044
[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
CID 54498561
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
2-oxoethyl 2-methoxybenzoate
CID 87871956
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
1,3-bis[(2-methoxybenzoyl)oxy]propan-2-yl 2-hydroxybenzoate
CID 71068223
methyl 2-butanoyloxybenzoate
CID 836876
[2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate
CID 89041787
2-methoxybenzohydrazide
CID 24051
4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid
CID 91321141
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732

Frequently Asked Questions

What is the IUPAC name of [2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate?
The IUPAC name of [2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate (CID 59168438) is [2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate.
What is the SMILES notation for [2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate?
The canonical SMILES for [2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate is COc1ccccc1C(=O)OCOC(=O)c1ccccc1OC(=O)CC(C)=O.
What is the InChIKey of [2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate?
The InChIKey is LHMPNVBTUPIJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8/c1-13(21)11-18(22)28-17-10-6-4-8-15(17)20(24)27-12-26-19(23)14-7-3-5-9-16(14)25-2/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate?
[2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate has a molecular weight of 386.36 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate is sourced from PubChem (CID 59168438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).