nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)

C21H44O12 — CID 161436278

IUPACnonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.OCC(O)CO.OCC(O)CO.OCCCCCCCCCO
InChIInChI=1S/C9H20O2.2C3H8O3.2C3H4O2/c10-8-6-4-2-1-3-5-7-9-11;2*4-1-3(6)2-5;2*1-2-3(4)5/h10-11H,1-9H2;2*3-6H,1-2H2;2*2H,1H2,(H,4,5)
InChIKeyVYRMGLBDZDBBSR-UHFFFAOYSA-N
MW488.57 g/mol
LogP-1.12
Rot. Bonds14

About nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)

nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid) (PubChem CID 161436278) has the molecular formula C21H44O12 and a molecular weight of 488.57 g/mol. Its IUPAC name is nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid).

Molecular Properties

Compound Namenonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)
PubChem CID161436278
Molecular FormulaC21H44O12
Molecular Weight488.57 g/mol
Exact Mass488.28
IUPAC Namenonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.OCC(O)CO.OCC(O)CO.OCCCCCCCCCO
InChIInChI=1S/C9H20O2.2C3H8O3.2C3H4O2/c10-8-6-4-2-1-3-5-7-9-11;2*4-1-3(6)2-5;2*1-2-3(4)5/h10-11H,1-9H2;2*3-6H,1-2H2;2*2H,1H2,(H,4,5)
InChIKeyVYRMGLBDZDBBSR-UHFFFAOYSA-N
XLogP-1.12
TPSA236.44 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 5-1.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid) with MolForge

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Related Compounds

propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)
CID 173421705
tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid
CID 175843516
octadecan-1-ol;prop-2-enoic acid
CID 88814637
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
8-methylnonan-1-ol;prop-2-enoic acid
CID 175073761
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
CID 158703617
(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
3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
CID 87290223
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

Frequently Asked Questions

What is the IUPAC name of nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)?
The IUPAC name of nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid) (CID 161436278) is nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid).
What is the SMILES notation for nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)?
The canonical SMILES for nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.OCC(O)CO.OCC(O)CO.OCCCCCCCCCO.
What is the InChIKey of nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)?
The InChIKey is VYRMGLBDZDBBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.2C3H8O3.2C3H4O2/c10-8-6-4-2-1-3-5-7-9-11;2*4-1-3(6)2-5;2*1-2-3(4)5/h10-11H,1-9H2;2*3-6H,1-2H2;2*2H,1H2,(H,4,5).
What are the key properties of nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)?
nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid) has a molecular weight of 488.57 g/mol, XLogP of -1.12, 14 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid) is sourced from PubChem (CID 161436278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).