3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate

C18H15O6-3 — CID 19973295

IUPAC3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate
SMILESC=C(C)c1c(C(=C)C)c(C(=O)[O-])c(C(=O)[O-])c(C(=C)C)c1C(=O)[O-]
InChIInChI=1S/C18H18O6/c1-7(2)10-11(8(3)4)14(17(21)22)15(18(23)24)12(9(5)6)13(10)16(19)20/h1,3,5H2,2,4,6H3,(H,19,20)(H,21,22)(H,23,24)/p-3
InChIKeyDEVFJIKAOUCPHE-UHFFFAOYSA-K
MW327.31 g/mol
LogP-0.12
Rot. Bonds6

About 3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate

3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate (PubChem CID 19973295) has the molecular formula C18H15O6-3 and a molecular weight of 327.31 g/mol. Its IUPAC name is 3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate
PubChem CID19973295
Molecular FormulaC18H15O6-3
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Name3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate
SMILESC=C(C)c1c(C(=C)C)c(C(=O)[O-])c(C(=O)[O-])c(C(=C)C)c1C(=O)[O-]
InChIInChI=1S/C18H18O6/c1-7(2)10-11(8(3)4)14(17(21)22)15(18(23)24)12(9(5)6)13(10)16(19)20/h1,3,5H2,2,4,6H3,(H,19,20)(H,21,22)(H,23,24)/p-3
InChIKeyDEVFJIKAOUCPHE-UHFFFAOYSA-K
XLogP-0.12
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 22222062
2-methylprop-2-enoate
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hexapotassium;2,3,4,5,6-pentakis(carboxylatoformyl)benzoate
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lithium 2-prop-1-en-2-ylbenzoate
CID 102161119
bis(2-methylprop-2-enoate);samarium
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CID 162156326
hexakis(2-methylprop-2-enoate);molybdenum
CID 173015670
pentasodium;ethene;pentaacetate
CID 172708449
carbonochloridic acid;prop-1-en-2-olate
CID 172743448
calcium;2-methylprop-2-enoate;chloride
CID 174912380
CID 159432817
CID 159432817

Frequently Asked Questions

What is the IUPAC name of 3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate?
The IUPAC name of 3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate (CID 19973295) is 3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate?
The canonical SMILES for 3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate is C=C(C)c1c(C(=C)C)c(C(=O)[O-])c(C(=O)[O-])c(C(=C)C)c1C(=O)[O-].
What is the InChIKey of 3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate?
The InChIKey is DEVFJIKAOUCPHE-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H18O6/c1-7(2)10-11(8(3)4)14(17(21)22)15(18(23)24)12(9(5)6)13(10)16(19)20/h1,3,5H2,2,4,6H3,(H,19,20)(H,21,22)(H,23,24)/p-3.
What are the key properties of 3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate?
3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate has a molecular weight of 327.31 g/mol, XLogP of -0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-tris(prop-1-en-2-yl)benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 19973295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).