3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid)

C22H40O9 — CID 23046621

IUPAC3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.OCCCCCCC(CO)CCO
InChIInChI=1S/C10H22O3.3C4H6O2/c11-7-4-2-1-3-5-10(9-13)6-8-12;3*1-3(2)4(5)6/h10-13H,1-9H2;3*1H2,2H3,(H,5,6)
InChIKeyIFLGQHVRQYIKQI-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.86
Rot. Bonds12

About 3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid)

3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid) (PubChem CID 23046621) has the molecular formula C22H40O9 and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid)
PubChem CID23046621
Molecular FormulaC22H40O9
Molecular Weight448.55 g/mol
Exact Mass448.27
IUPAC Name3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.OCCCCCCC(CO)CCO
InChIInChI=1S/C10H22O3.3C4H6O2/c11-7-4-2-1-3-5-10(9-13)6-8-12;3*1-3(2)4(5)6/h10-13H,1-9H2;3*1H2,2H3,(H,5,6)
InChIKeyIFLGQHVRQYIKQI-UHFFFAOYSA-N
XLogP2.86
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid)?
The IUPAC name of 3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid) (CID 23046621) is 3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid).
What is the SMILES notation for 3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid)?
The canonical SMILES for 3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.OCCCCCCC(CO)CCO.
What is the InChIKey of 3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid)?
The InChIKey is IFLGQHVRQYIKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3.3C4H6O2/c11-7-4-2-1-3-5-10(9-13)6-8-12;3*1-3(2)4(5)6/h10-13H,1-9H2;3*1H2,2H3,(H,5,6).
What are the key properties of 3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid)?
3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid) has a molecular weight of 448.55 g/mol, XLogP of 2.86, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid) is sourced from PubChem (CID 23046621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).