acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)

C14H26O9 — CID 159422742

IUPACacetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CC(=O)O.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.2C3H4O2.C2H4O2/c1-2-6(3-7,4-8)5-9;2*1-2-3(4)5;1-2(3)4/h7-9H,2-5H2,1H3;2*2H,1H2,(H,4,5);1H3,(H,3,4)
InChIKeyLPYSQGYDAVXUCW-UHFFFAOYSA-N
MW338.35 g/mol
LogP-0.04
Rot. Bonds6

About acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)

acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid) (PubChem CID 159422742) has the molecular formula C14H26O9 and a molecular weight of 338.35 g/mol. Its IUPAC name is acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid).

Molecular Properties

Compound Nameacetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
PubChem CID159422742
Molecular FormulaC14H26O9
Molecular Weight338.35 g/mol
Exact Mass338.16
IUPAC Nameacetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CC(=O)O.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.2C3H4O2.C2H4O2/c1-2-6(3-7,4-8)5-9;2*1-2-3(4)5;1-2(3)4/h7-9H,2-5H2,1H3;2*2H,1H2,(H,4,5);1H3,(H,3,4)
InChIKeyLPYSQGYDAVXUCW-UHFFFAOYSA-N
XLogP-0.04
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.35
LogP ≤ 5-0.04
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-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid
CID 175462239
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 174796089
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
CID 88722813
2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 159095327
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665
2,2-bis(hydroxymethyl)propane-1,3-diol;octakis(prop-2-enoic acid)
CID 162108316
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)
CID 172739717
2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
CID 159471213
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
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 acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)?
The IUPAC name of acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid) (CID 159422742) is acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid).
What is the SMILES notation for acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)?
The canonical SMILES for acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CC(=O)O.CCC(CO)(CO)CO.
What is the InChIKey of acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)?
The InChIKey is LPYSQGYDAVXUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.2C3H4O2.C2H4O2/c1-2-6(3-7,4-8)5-9;2*1-2-3(4)5;1-2(3)4/h7-9H,2-5H2,1H3;2*2H,1H2,(H,4,5);1H3,(H,3,4).
What are the key properties of acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)?
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid) has a molecular weight of 338.35 g/mol, XLogP of -0.04, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid) is sourced from PubChem (CID 159422742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).