6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate

C13H24O6 — CID 85068569

IUPAC6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate
SMILESCC(C)OC(=O)C(O)CC(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O6/c1-8(2)18-12(17)10(15)6-9(14)7-11(16)19-13(3,4)5/h8-10,14-15H,6-7H2,1-5H3
InChIKeyVLEAWGGMEJKHPY-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.78
Rot. Bonds6

About 6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate

6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate (PubChem CID 85068569) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate
PubChem CID85068569
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate
SMILESCC(C)OC(=O)C(O)CC(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O6/c1-8(2)18-12(17)10(15)6-9(14)7-11(16)19-13(3,4)5/h8-10,14-15H,6-7H2,1-5H3
InChIKeyVLEAWGGMEJKHPY-UHFFFAOYSA-N
XLogP0.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate
CID 157326986
propan-2-yl (2S)-2-hydroxy-4-methylpentanoate
CID 87171732
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate
CID 140800890
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate
CID 139675896
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate (CID 85068569) is 6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate is CC(C)OC(=O)C(O)CC(O)CC(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate?
The InChIKey is VLEAWGGMEJKHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-8(2)18-12(17)10(15)6-9(14)7-11(16)19-13(3,4)5/h8-10,14-15H,6-7H2,1-5H3.
What are the key properties of 6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate?
6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate has a molecular weight of 276.33 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate is sourced from PubChem (CID 85068569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).