tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate

C12H12O6 — CID 139943329

IUPACtris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESC=COC(=O)/C=C(/CC(=O)OC=C)C(=O)OC=C
InChIInChI=1S/C12H12O6/c1-4-16-10(13)7-9(12(15)18-6-3)8-11(14)17-5-2/h4-7H,1-3,8H2/b9-7-
InChIKeyZHWBLUVDUHACAG-CLFYSBASSA-N
MW252.22 g/mol
LogP1.36
Rot. Bonds7

About tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate

tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 139943329) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID139943329
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Nametris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESC=COC(=O)/C=C(/CC(=O)OC=C)C(=O)OC=C
InChIInChI=1S/C12H12O6/c1-4-16-10(13)7-9(12(15)18-6-3)8-11(14)17-5-2/h4-7H,1-3,8H2/b9-7-
InChIKeyZHWBLUVDUHACAG-CLFYSBASSA-N
XLogP1.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(ethenyl) hexanedioate
CID 19997
bis(ethenyl) 2-ethenylbut-2-enedioate
CID 123538046
bis(ethenyl) (Z)-2-methylbut-2-enedioate
CID 11819677
ethenyl 3-oxohexanoate
CID 57170487
bis(ethenyl) (Z)-but-2-enedioate;ethene
CID 174990906
(2-ethenoxy-2-oxoethyl) prop-2-enoate
CID 18411317
ethenyl 3-oxopropanoate
CID 57245020
30-ethenoxy-30-oxotriacontanoic acid
CID 139682683
ethenyl 16-hydroxyhexadecanoate
CID 88593683
11-ethenoxy-11-oxoundecanoic acid
CID 139682785
45-ethenoxy-45-oxopentatetracontanoic acid
CID 139682706
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990

Frequently Asked Questions

What is the IUPAC name of tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate (CID 139943329) is tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate is C=COC(=O)/C=C(/CC(=O)OC=C)C(=O)OC=C.
What is the InChIKey of tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is ZHWBLUVDUHACAG-CLFYSBASSA-N. The full InChI is InChI=1S/C12H12O6/c1-4-16-10(13)7-9(12(15)18-6-3)8-11(14)17-5-2/h4-7H,1-3,8H2/b9-7-.
What are the key properties of tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 252.22 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(ethenyl) (Z)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 139943329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).