5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid)

C17H24O9 — CID 175437102

IUPAC5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid)
SMILESC=C(C(=O)O)C(=O)CC(C)C.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O
InChIInChI=1S/C8H12O3.3C3H4O2/c1-5(2)4-7(9)6(3)8(10)11;3*1-2-3(4)5/h5H,3-4H2,1-2H3,(H,10,11);3*2H,1H2,(H,4,5)
InChIKeyQCLWJNSPNMSPKW-UHFFFAOYSA-N
MW372.37 g/mol
LogP2.01
Rot. Bonds7

About 5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid)

5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid) (PubChem CID 175437102) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is 5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid).

Molecular Properties

Compound Name5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid)
PubChem CID175437102
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Name5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid)
SMILESC=C(C(=O)O)C(=O)CC(C)C.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O
InChIInChI=1S/C8H12O3.3C3H4O2/c1-5(2)4-7(9)6(3)8(10)11;3*1-2-3(4)5/h5H,3-4H2,1-2H3,(H,10,11);3*2H,1H2,(H,4,5)
InChIKeyQCLWJNSPNMSPKW-UHFFFAOYSA-N
XLogP2.01
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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bis(ethane-1,2-diol);2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173402530
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
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ethanol;prop-2-enoic acid
CID 159350313
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid)?
The IUPAC name of 5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid) (CID 175437102) is 5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid).
What is the SMILES notation for 5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid)?
The canonical SMILES for 5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid) is C=C(C(=O)O)C(=O)CC(C)C.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.
What is the InChIKey of 5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid)?
The InChIKey is QCLWJNSPNMSPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3.3C3H4O2/c1-5(2)4-7(9)6(3)8(10)11;3*1-2-3(4)5/h5H,3-4H2,1-2H3,(H,10,11);3*2H,1H2,(H,4,5).
What are the key properties of 5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid)?
5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid) has a molecular weight of 372.37 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylidene-3-oxohexanoic acid;tris(prop-2-enoic acid) is sourced from PubChem (CID 175437102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).