ethyl 3,4-bis(ethoxycarbonyloxy)benzoate

C15H18O8 — CID 166550194

IUPACethyl 3,4-bis(ethoxycarbonyloxy)benzoate
SMILESCCOC(=O)Oc1ccc(C(=O)OCC)cc1OC(=O)OCC
InChIInChI=1S/C15H18O8/c1-4-19-13(16)10-7-8-11(22-14(17)20-5-2)12(9-10)23-15(18)21-6-3/h7-9H,4-6H2,1-3H3
InChIKeyXKCCRYLLSWNPTG-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.93
Rot. Bonds6

About ethyl 3,4-bis(ethoxycarbonyloxy)benzoate

ethyl 3,4-bis(ethoxycarbonyloxy)benzoate (PubChem CID 166550194) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is ethyl 3,4-bis(ethoxycarbonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 3,4-bis(ethoxycarbonyloxy)benzoate
PubChem CID166550194
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Nameethyl 3,4-bis(ethoxycarbonyloxy)benzoate
SMILESCCOC(=O)Oc1ccc(C(=O)OCC)cc1OC(=O)OCC
InChIInChI=1S/C15H18O8/c1-4-19-13(16)10-7-8-11(22-14(17)20-5-2)12(9-10)23-15(18)21-6-3/h7-9H,4-6H2,1-3H3
InChIKeyXKCCRYLLSWNPTG-UHFFFAOYSA-N
XLogP2.93
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-diethoxybenzoate
CID 586407
3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride
CID 53347168
4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate
CID 15788451
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
ethyl 3,4-bis(1-methoxyethoxy)benzoate
CID 68655330
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate
CID 122517402
4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
CID 90778128

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-bis(ethoxycarbonyloxy)benzoate?
The IUPAC name of ethyl 3,4-bis(ethoxycarbonyloxy)benzoate (CID 166550194) is ethyl 3,4-bis(ethoxycarbonyloxy)benzoate.
What is the SMILES notation for ethyl 3,4-bis(ethoxycarbonyloxy)benzoate?
The canonical SMILES for ethyl 3,4-bis(ethoxycarbonyloxy)benzoate is CCOC(=O)Oc1ccc(C(=O)OCC)cc1OC(=O)OCC.
What is the InChIKey of ethyl 3,4-bis(ethoxycarbonyloxy)benzoate?
The InChIKey is XKCCRYLLSWNPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8/c1-4-19-13(16)10-7-8-11(22-14(17)20-5-2)12(9-10)23-15(18)21-6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 3,4-bis(ethoxycarbonyloxy)benzoate?
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate has a molecular weight of 326.30 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-bis(ethoxycarbonyloxy)benzoate is sourced from PubChem (CID 166550194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).