acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate

C13H24N2O6 — CID 155596873

IUPACacetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate
SMILESCC.CC=O.CNCCNC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C9H14N2O5.C2H4O.C2H6/c1-6-7(16-9(13)15-6)5-14-8(12)11-4-3-10-2;1-2-3;1-2/h10H,3-5H2,1-2H3,(H,11,12);2H,1H3;1-2H3
InChIKeyORBSHOAGQMIVLS-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.22
Rot. Bonds5

About acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate

acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate (PubChem CID 155596873) has the molecular formula C13H24N2O6 and a molecular weight of 304.34 g/mol. Its IUPAC name is acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Nameacetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate
PubChem CID155596873
Molecular FormulaC13H24N2O6
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Nameacetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate
SMILESCC.CC=O.CNCCNC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C9H14N2O5.C2H4O.C2H6/c1-6-7(16-9(13)15-6)5-14-8(12)11-4-3-10-2;1-2-3;1-2/h10H,3-5H2,1-2H3,(H,11,12);2H,1H3;1-2H3
InChIKeyORBSHOAGQMIVLS-UHFFFAOYSA-N
XLogP1.22
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate (CID 155596873) is acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate is CC.CC=O.CNCCNC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate?
The InChIKey is ORBSHOAGQMIVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5.C2H4O.C2H6/c1-6-7(16-9(13)15-6)5-14-8(12)11-4-3-10-2;1-2-3;1-2/h10H,3-5H2,1-2H3,(H,11,12);2H,1H3;1-2H3.
What are the key properties of acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate?
acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate has a molecular weight of 304.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 155596873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).