(2,4,5-triformyloxyphenyl) propanoate

C12H10O8 — CID 91451612

IUPAC(2,4,5-triformyloxyphenyl) propanoate
SMILESCCC(=O)Oc1cc(OC=O)c(OC=O)cc1OC=O
InChIInChI=1S/C12H10O8/c1-2-12(16)20-11-4-9(18-6-14)8(17-5-13)3-10(11)19-7-15/h3-7H,2H2,1H3
InChIKeyIWNOBMAFUPUZTA-UHFFFAOYSA-N
MW282.20 g/mol
LogP0.61
Rot. Bonds8

About (2,4,5-triformyloxyphenyl) propanoate

(2,4,5-triformyloxyphenyl) propanoate (PubChem CID 91451612) has the molecular formula C12H10O8 and a molecular weight of 282.20 g/mol. Its IUPAC name is (2,4,5-triformyloxyphenyl) propanoate.

Molecular Properties

Compound Name(2,4,5-triformyloxyphenyl) propanoate
PubChem CID91451612
Molecular FormulaC12H10O8
Molecular Weight282.20 g/mol
Exact Mass282.04
IUPAC Name(2,4,5-triformyloxyphenyl) propanoate
SMILESCCC(=O)Oc1cc(OC=O)c(OC=O)cc1OC=O
InChIInChI=1S/C12H10O8/c1-2-12(16)20-11-4-9(18-6-14)8(17-5-13)3-10(11)19-7-15/h3-7H,2H2,1H3
InChIKeyIWNOBMAFUPUZTA-UHFFFAOYSA-N
XLogP0.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropanecarbonyloxy)-4,5-diformyloxyphenyl] cyclopropanecarboxylate
CID 91135350
(4-formyl-2,5-dimethylphenyl) propanoate
CID 91452363
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
CID 22615901
ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate
CID 175297388
(5-bromo-2-methoxyphenyl) propanoate
CID 174969176
(2,4-diaminophenyl) propanoate
CID 89154714
(2,4-difluorophenyl) propanoate
CID 18525986
4-formyloxy-3-methylbenzoic acid
CID 88552813
(2-benzoyl-4,5-dimethoxyphenyl) propanoate
CID 69459736
[2-(2-methylphenyl)phenyl] propanoate
CID 145045577
(5-chloro-2-methylphenyl) propanoate
CID 131155608

Frequently Asked Questions

What is the IUPAC name of (2,4,5-triformyloxyphenyl) propanoate?
The IUPAC name of (2,4,5-triformyloxyphenyl) propanoate (CID 91451612) is (2,4,5-triformyloxyphenyl) propanoate.
What is the SMILES notation for (2,4,5-triformyloxyphenyl) propanoate?
The canonical SMILES for (2,4,5-triformyloxyphenyl) propanoate is CCC(=O)Oc1cc(OC=O)c(OC=O)cc1OC=O.
What is the InChIKey of (2,4,5-triformyloxyphenyl) propanoate?
The InChIKey is IWNOBMAFUPUZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O8/c1-2-12(16)20-11-4-9(18-6-14)8(17-5-13)3-10(11)19-7-15/h3-7H,2H2,1H3.
What are the key properties of (2,4,5-triformyloxyphenyl) propanoate?
(2,4,5-triformyloxyphenyl) propanoate has a molecular weight of 282.20 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-triformyloxyphenyl) propanoate is sourced from PubChem (CID 91451612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).