2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid

C20H24O10 — CID 174510548

IUPAC2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid
SMILESCCOC(=O)CC(CC(=O)OCC)(OC(=O)c1ccccc1C(=O)O)C(=O)OCC
InChIInChI=1S/C20H24O10/c1-4-27-15(21)11-20(19(26)29-6-3,12-16(22)28-5-2)30-18(25)14-10-8-7-9-13(14)17(23)24/h7-10H,4-6,11-12H2,1-3H3,(H,23,24)
InChIKeyUMULLXFQPMPXNI-UHFFFAOYSA-N
MW424.40 g/mol
LogP1.75
Rot. Bonds11

About 2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid

2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid (PubChem CID 174510548) has the molecular formula C20H24O10 and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid
PubChem CID174510548
Molecular FormulaC20H24O10
Molecular Weight424.40 g/mol
Exact Mass424.14
IUPAC Name2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid
SMILESCCOC(=O)CC(CC(=O)OCC)(OC(=O)c1ccccc1C(=O)O)C(=O)OCC
InChIInChI=1S/C20H24O10/c1-4-27-15(21)11-20(19(26)29-6-3,12-16(22)28-5-2)30-18(25)14-10-8-7-9-13(14)17(23)24/h7-10H,4-6,11-12H2,1-3H3,(H,23,24)
InChIKeyUMULLXFQPMPXNI-UHFFFAOYSA-N
XLogP1.75
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186027
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl butanoate;phthalic acid
CID 175043682
ethyl benzoate;phthalic acid
CID 159584831
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid?
The IUPAC name of 2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid (CID 174510548) is 2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid is CCOC(=O)CC(CC(=O)OCC)(OC(=O)c1ccccc1C(=O)O)C(=O)OCC.
What is the InChIKey of 2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid?
The InChIKey is UMULLXFQPMPXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O10/c1-4-27-15(21)11-20(19(26)29-6-3,12-16(22)28-5-2)30-18(25)14-10-8-7-9-13(14)17(23)24/h7-10H,4-6,11-12H2,1-3H3,(H,23,24).
What are the key properties of 2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid?
2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid has a molecular weight of 424.40 g/mol, XLogP of 1.75, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-diethoxy-3-ethoxycarbonyl-1,5-dioxopentan-3-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 174510548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).