2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid

C14H28O10 — CID 87072003

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid
SMILESCC(=COCC(CO)(CO)CO)C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C9H16O6.C5H12O4/c1-7(8(13)14)2-15-6-9(3-10,4-11)5-12;6-1-5(2-7,3-8)4-9/h2,10-12H,3-6H2,1H3,(H,13,14);6-9H,1-4H2
InChIKeyMZSDMFMISWNIDR-UHFFFAOYSA-N
MW356.37 g/mol
LogP-3.10
Rot. Bonds11

About 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid (PubChem CID 87072003) has the molecular formula C14H28O10 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid
PubChem CID87072003
Molecular FormulaC14H28O10
Molecular Weight356.37 g/mol
Exact Mass356.17
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid
SMILESCC(=COCC(CO)(CO)CO)C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C9H16O6.C5H12O4/c1-7(8(13)14)2-15-6-9(3-10,4-11)5-12;6-1-5(2-7,3-8)4-9/h2,10-12H,3-6H2,1H3,(H,13,14);6-9H,1-4H2
InChIKeyMZSDMFMISWNIDR-UHFFFAOYSA-N
XLogP-3.10
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 5-3.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate
CID 91401139
6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid
CID 90920700
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 151258676
3-[3-(2-carboxyprop-1-enoxy)-2-hydroxypropoxy]-2-methylprop-2-enoic acid
CID 87559125
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;dodecakis(2-methylprop-2-enoic acid)
CID 173429261
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylprop-2-enoic acid
CID 56998613
3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-2-methylprop-2-enoic acid
CID 173082103
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxyethane
CID 174687699
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid (CID 87072003) is 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid is CC(=COCC(CO)(CO)CO)C(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid?
The InChIKey is MZSDMFMISWNIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6.C5H12O4/c1-7(8(13)14)2-15-6-9(3-10,4-11)5-12;6-1-5(2-7,3-8)4-9/h2,10-12H,3-6H2,1H3,(H,13,14);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid has a molecular weight of 356.37 g/mol, XLogP of -3.10, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid is sourced from PubChem (CID 87072003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).