[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate

C12H24O6 — CID 162488757

IUPAC[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)COCC(O)CO
InChIInChI=1S/C12H24O6/c1-4-12(2,3)11(16)18-8-10(15)7-17-6-9(14)5-13/h9-10,13-15H,4-8H2,1-3H3
InChIKeySYDQCMQMCAHKPN-UHFFFAOYSA-N
MW264.32 g/mol
LogP-0.30
Rot. Bonds9

About [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate

[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate (PubChem CID 162488757) has the molecular formula C12H24O6 and a molecular weight of 264.32 g/mol. Its IUPAC name is [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
PubChem CID162488757
Molecular FormulaC12H24O6
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Name[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)COCC(O)CO
InChIInChI=1S/C12H24O6/c1-4-12(2,3)11(16)18-8-10(15)7-17-6-9(14)5-13/h9-10,13-15H,4-8H2,1-3H3
InChIKeySYDQCMQMCAHKPN-UHFFFAOYSA-N
XLogP-0.30
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 155624591
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate
CID 157133571
icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid
CID 21045150
(3-hydroxy-2-methoxypropyl) 2,2-dimethylbutanoate
CID 134215746
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
[2-hydroxy-3-(2-hydroxyethoxy)propyl] 2,2-dimethylhexanoate
CID 90206824
[2-hydroxy-3-(methylcarbamoylamino)propyl] 2,2-dimethylbutanoate
CID 134215853
[3-(2-aminoethylamino)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 153430114
2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate
CID 151891886
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate (CID 162488757) is [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(O)COCC(O)CO.
What is the InChIKey of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The InChIKey is SYDQCMQMCAHKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O6/c1-4-12(2,3)11(16)18-8-10(15)7-17-6-9(14)5-13/h9-10,13-15H,4-8H2,1-3H3.
What are the key properties of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate has a molecular weight of 264.32 g/mol, XLogP of -0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 162488757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).