1,4-dioxan-2-ylmethyl methyl carbonate

C7H12O5 — CID 21305997

IUPAC1,4-dioxan-2-ylmethyl methyl carbonate
SMILESCOC(=O)OCC1COCCO1
InChIInChI=1S/C7H12O5/c1-9-7(8)12-5-6-4-10-2-3-11-6/h6H,2-5H2,1H3
InChIKeyQOHGRADKKYZSDE-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.18
Rot. Bonds2

About 1,4-dioxan-2-ylmethyl methyl carbonate

1,4-dioxan-2-ylmethyl methyl carbonate (PubChem CID 21305997) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1,4-dioxan-2-ylmethyl methyl carbonate.

Molecular Properties

Compound Name1,4-dioxan-2-ylmethyl methyl carbonate
PubChem CID21305997
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name1,4-dioxan-2-ylmethyl methyl carbonate
SMILESCOC(=O)OCC1COCCO1
InChIInChI=1S/C7H12O5/c1-9-7(8)12-5-6-4-10-2-3-11-6/h6H,2-5H2,1H3
InChIKeyQOHGRADKKYZSDE-UHFFFAOYSA-N
XLogP0.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate
CID 3627507
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
(2S)-2-(propan-2-yloxymethyl)-1,4-dioxane
CID 167458864
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxacyclopentadecane
CID 15568934
bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate
CID 3478056
2-(ethoxymethyl)-1,4-dioxane
CID 20725722
(2S)-2-[[(2S)-3-methylbutan-2-yl]oxymethyl]-1,4-dioxane
CID 167458632
(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate
CID 164608718
bis(oxiran-2-ylmethyl) carbonate;carbonyl dichloride
CID 155286842
ethyl 2-(1,4-dioxan-2-ylmethylamino)acetate
CID 61025111
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate
CID 10714329
(2S)-2-(1,4-dioxan-2-ylmethylamino)-3,3-dimethylbutanamide
CID 167858059

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-ylmethyl methyl carbonate?
The IUPAC name of 1,4-dioxan-2-ylmethyl methyl carbonate (CID 21305997) is 1,4-dioxan-2-ylmethyl methyl carbonate.
What is the SMILES notation for 1,4-dioxan-2-ylmethyl methyl carbonate?
The canonical SMILES for 1,4-dioxan-2-ylmethyl methyl carbonate is COC(=O)OCC1COCCO1.
What is the InChIKey of 1,4-dioxan-2-ylmethyl methyl carbonate?
The InChIKey is QOHGRADKKYZSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-9-7(8)12-5-6-4-10-2-3-11-6/h6H,2-5H2,1H3.
What are the key properties of 1,4-dioxan-2-ylmethyl methyl carbonate?
1,4-dioxan-2-ylmethyl methyl carbonate has a molecular weight of 176.17 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-ylmethyl methyl carbonate is sourced from PubChem (CID 21305997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).