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

C12H22O7 — CID 155624591

IUPAC[3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)C(O)CO
InChIInChI=1S/C12H22O7/c1-4-12(2,3)11(17)19-7-8(14)6-18-10(16)9(15)5-13/h8-9,13-15H,4-7H2,1-3H3
InChIKeyPPSHJKZWPMMHKX-UHFFFAOYSA-N
MW278.30 g/mol
LogP-0.78
Rot. Bonds8

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

[3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate (PubChem CID 155624591) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is [3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
PubChem CID155624591
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name[3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)C(O)CO
InChIInChI=1S/C12H22O7/c1-4-12(2,3)11(17)19-7-8(14)6-18-10(16)9(15)5-13/h8-9,13-15H,4-7H2,1-3H3
InChIKeyPPSHJKZWPMMHKX-UHFFFAOYSA-N
XLogP-0.78
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid
CID 21045150
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate
CID 157133571
(3-hydroxy-2-methoxypropyl) 2,2-dimethylbutanoate
CID 134215746
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
[3-(2-aminoethylamino)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 153430114
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
[2-hydroxy-3-(methylcarbamoylamino)propyl] 2,2-dimethylbutanoate
CID 134215853
2-methylpropyl 2,3-dihydroxypropanoate
CID 87068517
2-ethoxypropyl 2,2-dimethylbutanoate
CID 177277307
[3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59017839

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate (CID 155624591) is [3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(O)COC(=O)C(O)CO.
What is the InChIKey of [3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
The InChIKey is PPSHJKZWPMMHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7/c1-4-12(2,3)11(17)19-7-8(14)6-18-10(16)9(15)5-13/h8-9,13-15H,4-7H2,1-3H3.
What are the key properties of [3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate?
[3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate has a molecular weight of 278.30 g/mol, XLogP of -0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 155624591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).