1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate

C10H20O7 — CID 54506055

IUPAC1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate
SMILESCC(O)CC(C)(C)OOC(=O)OC(CO)CO
InChIInChI=1S/C10H20O7/c1-7(13)4-10(2,3)17-16-9(14)15-8(5-11)6-12/h7-8,11-13H,4-6H2,1-3H3
InChIKeyYFUHRTAMZSVBLX-UHFFFAOYSA-N
MW252.26 g/mol
LogP-0.03
Rot. Bonds7

About 1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate

1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate (PubChem CID 54506055) has the molecular formula C10H20O7 and a molecular weight of 252.26 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate
PubChem CID54506055
Molecular FormulaC10H20O7
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Name1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate
SMILESCC(O)CC(C)(C)OOC(=O)OC(CO)CO
InChIInChI=1S/C10H20O7/c1-7(13)4-10(2,3)17-16-9(14)15-8(5-11)6-12/h7-8,11-13H,4-6H2,1-3H3
InChIKeyYFUHRTAMZSVBLX-UHFFFAOYSA-N
XLogP-0.03
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate
CID 19694798
(4-hydroxy-2-methylpentan-2-yl) 2,2-dimethylpropaneperoxoate
CID 54143217
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
2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate
CID 54011949
(4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate
CID 88655820
4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol
CID 87824096
(2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate
CID 139887865
[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate
CID 11805240
[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
CID 87120669
bis[(4-hydroxy-2-methylpentan-2-yl)oxy]borinic acid
CID 174050158
1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate
CID 88594722

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate (CID 54506055) is 1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate is CC(O)CC(C)(C)OOC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate?
The InChIKey is YFUHRTAMZSVBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O7/c1-7(13)4-10(2,3)17-16-9(14)15-8(5-11)6-12/h7-8,11-13H,4-6H2,1-3H3.
What are the key properties of 1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate?
1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate has a molecular weight of 252.26 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate is sourced from PubChem (CID 54506055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).