2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate

C9H18O6 — CID 19694798

IUPAC2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate
SMILESCC(O)CC(C)(C)OOC(=O)OCCO
InChIInChI=1S/C9H18O6/c1-7(11)6-9(2,3)15-14-8(12)13-5-4-10/h7,10-11H,4-6H2,1-3H3
InChIKeyGKWNLUSKJNIAAM-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.61
Rot. Bonds6

About 2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate

2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate (PubChem CID 19694798) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate.

Molecular Properties

Compound Name2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate
PubChem CID19694798
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate
SMILESCC(O)CC(C)(C)OOC(=O)OCCO
InChIInChI=1S/C9H18O6/c1-7(11)6-9(2,3)15-14-8(12)13-5-4-10/h7,10-11H,4-6H2,1-3H3
InChIKeyGKWNLUSKJNIAAM-UHFFFAOYSA-N
XLogP0.61
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate
CID 54506055
(4-hydroxy-2-methylpentan-2-yl) 2,2-dimethylpropaneperoxoate
CID 54143217
2-hydroxyethyl (2R)-2-hydroxypropanoate
CID 14273570
2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate
CID 54011949
4-[2-(4-hydroxy-2-methylpentan-2-yl)peroxypropan-2-ylperoxy]-4-methylpentan-2-ol
CID 139945230
(2S)-4-tert-butylperoxy-4-methylpentan-2-ol
CID 124559678
2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate
CID 139639655
2-hydroxyethyl acetate;propane-1,2-diol
CID 158780453
(4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate
CID 88655820
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
tetrakis(2-hydroxyethyl methyl carbonate);methane;tetrakis(yttrium)
CID 158329975
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate
CID 18913350

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate?
The IUPAC name of 2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate (CID 19694798) is 2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate.
What is the SMILES notation for 2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate?
The canonical SMILES for 2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate is CC(O)CC(C)(C)OOC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate?
The InChIKey is GKWNLUSKJNIAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6/c1-7(11)6-9(2,3)15-14-8(12)13-5-4-10/h7,10-11H,4-6H2,1-3H3.
What are the key properties of 2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate?
2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate has a molecular weight of 222.24 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate is sourced from PubChem (CID 19694798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).