ethane-1,1,1-triol;tris(prop-2-enoic acid)

C11H18O9 — CID 159443056

IUPACethane-1,1,1-triol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CC(O)(O)O
InChIInChI=1S/3C3H4O2.C2H6O3/c3*1-2-3(4)5;1-2(3,4)5/h3*2H,1H2,(H,4,5);3-5H,1H3
InChIKeyLSKKSISAQMOBEN-UHFFFAOYSA-N
MW294.26 g/mol
LogP-0.59
Rot. Bonds3

About ethane-1,1,1-triol;tris(prop-2-enoic acid)

ethane-1,1,1-triol;tris(prop-2-enoic acid) (PubChem CID 159443056) has the molecular formula C11H18O9 and a molecular weight of 294.26 g/mol. Its IUPAC name is ethane-1,1,1-triol;tris(prop-2-enoic acid).

Molecular Properties

Compound Nameethane-1,1,1-triol;tris(prop-2-enoic acid)
PubChem CID159443056
Molecular FormulaC11H18O9
Molecular Weight294.26 g/mol
Exact Mass294.10
IUPAC Nameethane-1,1,1-triol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CC(O)(O)O
InChIInChI=1S/3C3H4O2.C2H6O3/c3*1-2-3(4)5;1-2(3,4)5/h3*2H,1H2,(H,4,5);3-5H,1H3
InChIKeyLSKKSISAQMOBEN-UHFFFAOYSA-N
XLogP-0.59
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
tert-butyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132453
prop-2-enoic acid;1,1,2,2-tetrafluoropropan-1-ol
CID 174597740
chloromethane;chromium;prop-2-enoic acid
CID 174311629
methanol;prop-2-enoic acid
CID 159043362
2-hydroperoxy-2-methylpropane;prop-2-enoic acid
CID 158563698
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760
2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
methanethiol;prop-2-enoic acid
CID 158379466
prop-2-enoic acid;hydrochloride
CID 22354205

Frequently Asked Questions

What is the IUPAC name of ethane-1,1,1-triol;tris(prop-2-enoic acid)?
The IUPAC name of ethane-1,1,1-triol;tris(prop-2-enoic acid) (CID 159443056) is ethane-1,1,1-triol;tris(prop-2-enoic acid).
What is the SMILES notation for ethane-1,1,1-triol;tris(prop-2-enoic acid)?
The canonical SMILES for ethane-1,1,1-triol;tris(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CC(O)(O)O.
What is the InChIKey of ethane-1,1,1-triol;tris(prop-2-enoic acid)?
The InChIKey is LSKKSISAQMOBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H4O2.C2H6O3/c3*1-2-3(4)5;1-2(3,4)5/h3*2H,1H2,(H,4,5);3-5H,1H3.
What are the key properties of ethane-1,1,1-triol;tris(prop-2-enoic acid)?
ethane-1,1,1-triol;tris(prop-2-enoic acid) has a molecular weight of 294.26 g/mol, XLogP of -0.59, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1,1-triol;tris(prop-2-enoic acid) is sourced from PubChem (CID 159443056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).