ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate

C11H18N4O5 — CID 157048952

IUPACethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate
SMILESC=C.CCOC(=O)OCn1nnc(COCC(C)=O)n1
InChIInChI=1S/C9H14N4O5.C2H4/c1-3-17-9(15)18-6-13-11-8(10-12-13)5-16-4-7(2)14;1-2/h3-6H2,1-2H3;1-2H2
InChIKeyKRQAQUAUPHTWNC-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.71
Rot. Bonds7

About ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate

ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate (PubChem CID 157048952) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate.

Molecular Properties

Compound Nameethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate
PubChem CID157048952
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Nameethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate
SMILESC=C.CCOC(=O)OCn1nnc(COCC(C)=O)n1
InChIInChI=1S/C9H14N4O5.C2H4/c1-3-17-9(15)18-6-13-11-8(10-12-13)5-16-4-7(2)14;1-2/h3-6H2,1-2H3;1-2H2
InChIKeyKRQAQUAUPHTWNC-UHFFFAOYSA-N
XLogP0.71
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl [(1R)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate;methane
CID 157048914
ethyl [(1R)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
CID 157048915
Ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate
CID 157048920
Ethyl 1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl carbonate
CID 157049046
ethyl [(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
CID 165155964
[(3R)-3-[5-(2-oxopropoxymethyl)tetrazol-2-yl]butyl] hydrogen carbonate
CID 172762774
Bis[1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
CID 175425458
1-[5-(2-Oxopropoxymethyl)tetrazol-2-yl]ethyl hydrogen carbonate
CID 175425459
bis[(1R)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
CID 175425466
bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
CID 175425471
[(1R)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] hydrogen carbonate
CID 175898312
[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] hydrogen carbonate
CID 175898448

Frequently Asked Questions

What is the IUPAC name of ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate?
The IUPAC name of ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate (CID 157048952) is ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate.
What is the SMILES notation for ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate?
The canonical SMILES for ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate is C=C.CCOC(=O)OCn1nnc(COCC(C)=O)n1.
What is the InChIKey of ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate?
The InChIKey is KRQAQUAUPHTWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O5.C2H4/c1-3-17-9(15)18-6-13-11-8(10-12-13)5-16-4-7(2)14;1-2/h3-6H2,1-2H3;1-2H2.
What are the key properties of ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate?
ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate has a molecular weight of 286.29 g/mol, XLogP of 0.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethyl [5-(2-oxopropoxymethyl)tetrazol-2-yl]methyl carbonate is sourced from PubChem (CID 157048952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).