2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)

C21H38O10 — CID 162023815

IUPAC2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-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.CCCOC(C)C(CO)(CO)CO
InChIInChI=1S/C9H20O4.3C4H6O2/c1-3-4-13-8(2)9(5-10,6-11)7-12;3*1-3(2)4(5)6/h8,10-12H,3-7H2,1-2H3;3*1H2,2H3,(H,5,6)
InChIKeyYVCGQEWQHPOJJH-UHFFFAOYSA-N
MW450.53 g/mol
LogP1.71
Rot. Bonds10

About 2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)

2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) (PubChem CID 162023815) has the molecular formula C21H38O10 and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
PubChem CID162023815
Molecular FormulaC21H38O10
Molecular Weight450.53 g/mol
Exact Mass450.25
IUPAC Name2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-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.CCCOC(C)C(CO)(CO)CO
InChIInChI=1S/C9H20O4.3C4H6O2/c1-3-4-13-8(2)9(5-10,6-11)7-12;3*1-3(2)4(5)6/h8,10-12H,3-7H2,1-2H3;3*1H2,2H3,(H,5,6)
InChIKeyYVCGQEWQHPOJJH-UHFFFAOYSA-N
XLogP1.71
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 51.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane
CID 173247855
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)
CID 175393940
(4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 172689953
2-methylidene-4-propoxypentanoic acid
CID 22065599
2-ethylpropane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 23373856
2-ethylbutane-1,2,3-triol;tris(2-methylprop-2-enoic acid)
CID 173331199
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)
CID 70570069
2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 173221405
2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 162113428

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
The IUPAC name of 2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) (CID 162023815) is 2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid).
What is the SMILES notation for 2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
The canonical SMILES for 2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-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.CCCOC(C)C(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
The InChIKey is YVCGQEWQHPOJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4.3C4H6O2/c1-3-4-13-8(2)9(5-10,6-11)7-12;3*1-3(2)4(5)6/h8,10-12H,3-7H2,1-2H3;3*1H2,2H3,(H,5,6).
What are the key properties of 2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) has a molecular weight of 450.53 g/mol, XLogP of 1.71, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) is sourced from PubChem (CID 162023815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).