2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol

C10H24O6 — CID 88720781

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol
SMILESCCC(CO)(CO)CO.OCCCCOO
InChIInChI=1S/C6H14O3.C4H10O3/c1-2-6(3-7,4-8)5-9;5-3-1-2-4-7-6/h7-9H,2-5H2,1H3;5-6H,1-4H2
InChIKeyCNPJBGTUOHIZJF-UHFFFAOYSA-N
MW240.30 g/mol
LogP-0.39
Rot. Bonds8

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol (PubChem CID 88720781) has the molecular formula C10H24O6 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol
PubChem CID88720781
Molecular FormulaC10H24O6
Molecular Weight240.30 g/mol
Exact Mass240.16
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol
SMILESCCC(CO)(CO)CO.OCCCCOO
InChIInChI=1S/C6H14O3.C4H10O3/c1-2-6(3-7,4-8)5-9;5-3-1-2-4-7-6/h7-9H,2-5H2,1H3;5-6H,1-4H2
InChIKeyCNPJBGTUOHIZJF-UHFFFAOYSA-N
XLogP-0.39
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate
CID 174549164
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
CID 87987203
CID 87987203
2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
CID 157049942
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)
CID 173132083
3,3-diethylhexane-1,6-diol
CID 87792714
2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
CID 18718422
1-hydroperoxyheptadecane
CID 123893325
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol (CID 88720781) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol is CCC(CO)(CO)CO.OCCCCOO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol?
The InChIKey is CNPJBGTUOHIZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C4H10O3/c1-2-6(3-7,4-8)5-9;5-3-1-2-4-7-6/h7-9H,2-5H2,1H3;5-6H,1-4H2.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol has a molecular weight of 240.30 g/mol, XLogP of -0.39, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;4-hydroperoxybutan-1-ol is sourced from PubChem (CID 88720781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).