2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)

C14H26O8 — CID 162215044

IUPAC2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CC(C)(CO)CO.CCC(=O)O
InChIInChI=1S/C5H12O2.C3H6O2.2C3H4O2/c1-5(2,3-6)4-7;3*1-2-3(4)5/h6-7H,3-4H2,1-2H3;2H2,1H3,(H,4,5);2*2H,1H2,(H,4,5)
InChIKeyZTISEAPUWOKFRQ-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.99
Rot. Bonds5

About 2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)

2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid) (PubChem CID 162215044) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid).

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)
PubChem CID162215044
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CC(C)(CO)CO.CCC(=O)O
InChIInChI=1S/C5H12O2.C3H6O2.2C3H4O2/c1-5(2,3-6)4-7;3*1-2-3(4)5/h6-7H,3-4H2,1-2H3;2H2,1H3,(H,4,5);2*2H,1H2,(H,4,5)
InChIKeyZTISEAPUWOKFRQ-UHFFFAOYSA-N
XLogP0.99
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973
ethanol;prop-2-enoic acid
CID 159350313
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)
CID 172739717
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
CID 88722813
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
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
buta-1,3-diene;propanoic acid
CID 175603482
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 159422742
2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 23499730

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid) (CID 162215044) is 2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid).
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CC(C)(CO)CO.CCC(=O)O.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)?
The InChIKey is ZTISEAPUWOKFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C3H6O2.2C3H4O2/c1-5(2,3-6)4-7;3*1-2-3(4)5/h6-7H,3-4H2,1-2H3;2H2,1H3,(H,4,5);2*2H,1H2,(H,4,5).
What are the key properties of 2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)?
2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid) has a molecular weight of 322.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid) is sourced from PubChem (CID 162215044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).