propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)

C15H28O11 — CID 173421705

IUPACpropane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(O)CO.OCCCO
InChIInChI=1S/C3H8O3.3C3H4O2.C3H8O2/c4-1-3(6)2-5;3*1-2-3(4)5;4-2-1-3-5/h3-6H,1-2H2;3*2H,1H2,(H,4,5);4-5H,1-3H2
InChIKeyKKUGAGSKZJWLKA-UHFFFAOYSA-N
MW384.38 g/mol
LogP-1.54
Rot. Bonds7

About propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)

propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid) (PubChem CID 173421705) has the molecular formula C15H28O11 and a molecular weight of 384.38 g/mol. Its IUPAC name is propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid).

Molecular Properties

Compound Namepropane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)
PubChem CID173421705
Molecular FormulaC15H28O11
Molecular Weight384.38 g/mol
Exact Mass384.16
IUPAC Namepropane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(O)CO.OCCCO
InChIInChI=1S/C3H8O3.3C3H4O2.C3H8O2/c4-1-3(6)2-5;3*1-2-3(4)5;4-2-1-3-5/h3-6H,1-2H2;3*2H,1H2,(H,4,5);4-5H,1-3H2
InChIKeyKKUGAGSKZJWLKA-UHFFFAOYSA-N
XLogP-1.54
TPSA213.05 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.38
LogP ≤ 5-1.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)
CID 161436278
(2S,3R)-butane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
CID 173101486
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
ethane-1,2-diol;tetrakis(prop-2-enoic acid)
CID 157215005
tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid
CID 175843516
2-methylprop-2-enoic acid;propane-1,3-diol;bis(prop-2-enoic acid)
CID 162080940
butan-1-ol;prop-2-enoic acid
CID 18402454
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
CID 175773611
calcium;ethane-1,2-diol;hydride;prop-2-enoic acid
CID 174540831
2-(oxiran-2-ylmethoxymethyl)oxirane;propane-1,2,3-triol;prop-2-enoic acid
CID 87308425
3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
CID 87290223
8-methylnonan-1-ol;prop-2-enoic acid
CID 175073761

Frequently Asked Questions

What is the IUPAC name of propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)?
The IUPAC name of propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid) (CID 173421705) is propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid).
What is the SMILES notation for propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)?
The canonical SMILES for propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(O)CO.OCCCO.
What is the InChIKey of propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)?
The InChIKey is KKUGAGSKZJWLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.3C3H4O2.C3H8O2/c4-1-3(6)2-5;3*1-2-3(4)5;4-2-1-3-5/h3-6H,1-2H2;3*2H,1H2,(H,4,5);4-5H,1-3H2.
What are the key properties of propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)?
propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid) has a molecular weight of 384.38 g/mol, XLogP of -1.54, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid) is sourced from PubChem (CID 173421705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).