(5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate

C7H12O5 — CID 67894102

IUPAC(5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate
SMILESCCC1(OC(=O)O)COCOC1
InChIInChI=1S/C7H12O5/c1-2-7(12-6(8)9)3-10-5-11-4-7/h2-5H2,1H3,(H,8,9)
InChIKeyYIMLXFOTGRZPMU-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.83
Rot. Bonds2

About (5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate

(5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate (PubChem CID 67894102) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate
PubChem CID67894102
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate
SMILESCCC1(OC(=O)O)COCOC1
InChIInChI=1S/C7H12O5/c1-2-7(12-6(8)9)3-10-5-11-4-7/h2-5H2,1H3,(H,8,9)
InChIKeyYIMLXFOTGRZPMU-UHFFFAOYSA-N
XLogP0.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate
CID 135314707
2-(3-ethyloxetan-3-yl)oxy-N,N-dimethylacetamide
CID 91387504
methyl 3-(5-ethyl-1,3-dioxan-5-yl)-2-methylprop-2-enoate
CID 162350222
(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
CID 130343670
2-(3-ethoxyoxolan-3-yl)acetic acid
CID 105435742
[5-(carbamoyloxymethyl)-1,3-dioxan-5-yl]methyl carbamate
CID 110174574
[1-(chloromethyl)cyclopentyl] hydrogen carbonate
CID 121370298
1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
CID 91708141
(5-carboxyoxy-2-propan-2-yl-1,3-dioxan-5-yl) hydrogen carbonate
CID 23199359
(5-ethyl-2-oxo-1,3-dioxan-5-yl) prop-2-enyl carbonate
CID 122397635
(5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate
CID 123958782
2-(3-ethoxyoxan-3-yl)acetic acid
CID 105443019

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate?
The IUPAC name of (5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate (CID 67894102) is (5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate.
What is the SMILES notation for (5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate?
The canonical SMILES for (5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate is CCC1(OC(=O)O)COCOC1.
What is the InChIKey of (5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate?
The InChIKey is YIMLXFOTGRZPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-2-7(12-6(8)9)3-10-5-11-4-7/h2-5H2,1H3,(H,8,9).
What are the key properties of (5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate?
(5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate has a molecular weight of 176.17 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3-dioxan-5-yl) hydrogen carbonate is sourced from PubChem (CID 67894102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).