methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate

C12H24O5 — CID 88943344

IUPACmethyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)OC(CO)CO
InChIInChI=1S/C12H24O5/c1-11(2,10(15)16-5)8-12(3,4)17-9(6-13)7-14/h9,13-14H,6-8H2,1-5H3
InChIKeyQMIFHRWIYJXYIL-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.72
Rot. Bonds7

About methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate

methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate (PubChem CID 88943344) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate
PubChem CID88943344
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Namemethyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate
SMILESCOC(=O)C(C)(C)CC(C)(C)OC(CO)CO
InChIInChI=1S/C12H24O5/c1-11(2,10(15)16-5)8-12(3,4)17-9(6-13)7-14/h9,13-14H,6-8H2,1-5H3
InChIKeyQMIFHRWIYJXYIL-UHFFFAOYSA-N
XLogP0.72
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-acetyloxy-2,2,4-trimethylpentanoate
CID 153354555
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
1-O-methyl 5-O-tritio 2,2,4,4-tetramethylpentanedioate
CID 59391608
dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate
CID 171590206
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
methyl 3-(1-hydroxypropan-2-ylamino)-2,2-dimethylpropanoate
CID 79623523
methyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 79623514
methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
CID 87522003
methyl 3-[(3-hydroxy-2-methylpropyl)amino]-2,2-dimethylpropanoate
CID 79624700
methane;methyl 2,2-dimethylbutanoate
CID 161256043
3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
CID 159359764
(3-hydroxy-2-methoxypropyl) 2,2,4,4-tetramethylhexanoate
CID 59866383

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate?
The IUPAC name of methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate (CID 88943344) is methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate.
What is the SMILES notation for methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate?
The canonical SMILES for methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate is COC(=O)C(C)(C)CC(C)(C)OC(CO)CO.
What is the InChIKey of methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate?
The InChIKey is QMIFHRWIYJXYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5/c1-11(2,10(15)16-5)8-12(3,4)17-9(6-13)7-14/h9,13-14H,6-8H2,1-5H3.
What are the key properties of methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate?
methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate has a molecular weight of 248.32 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate is sourced from PubChem (CID 88943344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).