acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid

C13H26O9 — CID 173453943

IUPACacetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(=O)O.CC(=O)O.OCCC(CO)CO
InChIInChI=1S/C5H12O3.C4H6O2.2C2H4O2/c6-2-1-5(3-7)4-8;1-3(2)4(5)6;2*1-2(3)4/h5-8H,1-4H2;1H2,2H3,(H,5,6);2*1H3,(H,3,4)
InChIKeyBABQLFAXMVNRAK-UHFFFAOYSA-N
MW326.34 g/mol
LogP-0.20
Rot. Bonds5

About acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid

acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid (PubChem CID 173453943) has the molecular formula C13H26O9 and a molecular weight of 326.34 g/mol. Its IUPAC name is acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameacetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid
PubChem CID173453943
Molecular FormulaC13H26O9
Molecular Weight326.34 g/mol
Exact Mass326.16
IUPAC Nameacetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(=O)O.CC(=O)O.OCCC(CO)CO
InChIInChI=1S/C5H12O3.C4H6O2.2C2H4O2/c6-2-1-5(3-7)4-8;1-3(2)4(5)6;2*1-2(3)4/h5-8H,1-4H2;1H2,2H3,(H,5,6);2*1H3,(H,3,4)
InChIKeyBABQLFAXMVNRAK-UHFFFAOYSA-N
XLogP-0.20
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)butane-1,4-diol;2-hydroxy-2-sulfoacetic acid;tris(2-methylprop-2-enoic acid)
CID 174401963
2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol
CID 87325012
2-ethylpropane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 23373856
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
ethane-1,2-diol;tetrakis(2-methylprop-2-enoic acid);propane-1,2-diol
CID 173026059
acetic acid;2-methylprop-2-enoic acid
CID 21426946
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
3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)
CID 159990550
acetic acid;2-(hydroxymethyl)dodecane-1,12-diol
CID 173409455
acetic acid;2-(2-bromoethyl)propane-1,3-diol
CID 53446872
dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid?
The IUPAC name of acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid (CID 173453943) is acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid.
What is the SMILES notation for acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid?
The canonical SMILES for acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC(=O)O.CC(=O)O.OCCC(CO)CO.
What is the InChIKey of acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid?
The InChIKey is BABQLFAXMVNRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.C4H6O2.2C2H4O2/c6-2-1-5(3-7)4-8;1-3(2)4(5)6;2*1-2(3)4/h5-8H,1-4H2;1H2,2H3,(H,5,6);2*1H3,(H,3,4).
What are the key properties of acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid?
acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid has a molecular weight of 326.34 g/mol, XLogP of -0.20, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid is sourced from PubChem (CID 173453943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).