5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate

C13H22O6 — CID 141453639

IUPAC5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OC1COCOC1
InChIInChI=1S/C13H22O6/c1-10(2)6-18-12(14)4-3-5-13(15)19-11-7-16-9-17-8-11/h10-11H,3-9H2,1-2H3
InChIKeyZVYULBPVZCJYIB-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.27
Rot. Bonds7

About 5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate

5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate (PubChem CID 141453639) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate
PubChem CID141453639
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OC1COCOC1
InChIInChI=1S/C13H22O6/c1-10(2)6-18-12(14)4-3-5-13(15)19-11-7-16-9-17-8-11/h10-11H,3-9H2,1-2H3
InChIKeyZVYULBPVZCJYIB-UHFFFAOYSA-N
XLogP1.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate
CID 141453634
oxetan-3-yl pentanoate
CID 54206985
oxetan-3-yl 7-aminoheptanoate
CID 102606717
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
oxetan-3-yl 3-aminobutanoate
CID 102606904
bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate
CID 87117444
5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
CID 88549376
2-methylpropyl 6-(methylamino)hexanoate
CID 135294168
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
2-methylpropyl 5-methoxypentanoate
CID 134561762
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
CID 91692835

Frequently Asked Questions

What is the IUPAC name of 5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate (CID 141453639) is 5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate is CC(C)COC(=O)CCCC(=O)OC1COCOC1.
What is the InChIKey of 5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate?
The InChIKey is ZVYULBPVZCJYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-10(2)6-18-12(14)4-3-5-13(15)19-11-7-16-9-17-8-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate?
5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate has a molecular weight of 274.31 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 141453639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).