2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane

C19H38O8 — CID 173247855

IUPAC2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)(CO)CO.CCCOCCC
InChIInChI=1S/C6H14O.C5H12O3.2C4H6O2/c1-3-5-7-6-4-2;1-5(2-6,3-7)4-8;2*1-3(2)4(5)6/h3-6H2,1-2H3;6-8H,2-4H2,1H3;2*1H2,2H3,(H,5,6)
InChIKeyLJTPLFTZJSQZIY-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.09
Rot. Bonds9

About 2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane

2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane (PubChem CID 173247855) has the molecular formula C19H38O8 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane
PubChem CID173247855
Molecular FormulaC19H38O8
Molecular Weight394.51 g/mol
Exact Mass394.26
IUPAC Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)(CO)CO.CCCOCCC
InChIInChI=1S/C6H14O.C5H12O3.2C4H6O2/c1-3-5-7-6-4-2;1-5(2-6,3-7)4-8;2*1-3(2)4(5)6/h3-6H2,1-2H3;6-8H,2-4H2,1H3;2*1H2,2H3,(H,5,6)
InChIKeyLJTPLFTZJSQZIY-UHFFFAOYSA-N
XLogP2.09
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.09
H-Bond Donors ≤ 55
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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Related Compounds

2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)
CID 172699424
2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 162023815
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid
CID 172787675
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;tetrakis(2-methylprop-2-enoic acid)
CID 173364076
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methylprop-2-enoic acid
CID 88625291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methylprop-2-enoic acid
CID 88626217
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;2-methylprop-2-enoic acid
CID 87059902
acetic acid;ethane-1,2-diol;1-propoxypropane
CID 87173369
bis(2-methylprop-2-enoic acid);2-pentoxyethanol
CID 22218874
acetic acid;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;2-methylprop-2-enoic acid
CID 175016263
2,2-dimethylpropane;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 174523782

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane?
The IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane (CID 173247855) is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane.
What is the SMILES notation for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane?
The canonical SMILES for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane is C=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)(CO)CO.CCCOCCC.
What is the InChIKey of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane?
The InChIKey is LJTPLFTZJSQZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C5H12O3.2C4H6O2/c1-3-5-7-6-4-2;1-5(2-6,3-7)4-8;2*1-3(2)4(5)6/h3-6H2,1-2H3;6-8H,2-4H2,1H3;2*1H2,2H3,(H,5,6).
What are the key properties of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane?
2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane has a molecular weight of 394.51 g/mol, XLogP of 2.09, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane is sourced from PubChem (CID 173247855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).