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

C16H30O9 — CID 161264875

IUPAC2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CC(C)(C)C(=O)OO.CC(C)(CO)CO
InChIInChI=1S/C5H10O3.C5H12O2.2C3H4O2/c1-5(2,3)4(6)8-7;1-5(2,3-6)4-7;2*1-2-3(4)5/h7H,1-3H3;6-7H,3-4H2,1-2H3;2*2H,1H2,(H,4,5)
InChIKeyVDAUZPCVKLTZPV-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.56
Rot. Bonds4

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

2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid) (PubChem CID 161264875) has the molecular formula C16H30O9 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid).

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid)
PubChem CID161264875
Molecular FormulaC16H30O9
Molecular Weight366.41 g/mol
Exact Mass366.19
IUPAC Name2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CC(C)(C)C(=O)OO.CC(C)(CO)CO
InChIInChI=1S/C5H10O3.C5H12O2.2C3H4O2/c1-5(2,3)4(6)8-7;1-5(2,3-6)4-7;2*1-2-3(4)5/h7H,1-3H3;6-7H,3-4H2,1-2H3;2*2H,1H2,(H,4,5)
InChIKeyVDAUZPCVKLTZPV-UHFFFAOYSA-N
XLogP1.56
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid)?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid) (CID 161264875) is 2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid).
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid)?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CC(C)(C)C(=O)OO.CC(C)(CO)CO.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid)?
The InChIKey is VDAUZPCVKLTZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.C5H12O2.2C3H4O2/c1-5(2,3)4(6)8-7;1-5(2,3-6)4-7;2*1-2-3(4)5/h7H,1-3H3;6-7H,3-4H2,1-2H3;2*2H,1H2,(H,4,5).
What are the key properties of 2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid)?
2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid) has a molecular weight of 366.41 g/mol, XLogP of 1.56, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;2,2-dimethylpropaneperoxoic acid;bis(prop-2-enoic acid) is sourced from PubChem (CID 161264875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).