ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate

C12H20N2O6 — CID 155596808

IUPACethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate
SMILESCC.CC(=O)NCCNC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C10H14N2O6.C2H6/c1-6-8(18-10(15)17-6)5-16-9(14)12-4-3-11-7(2)13;1-2/h3-5H2,1-2H3,(H,11,13)(H,12,14);1-2H3
InChIKeyJXPXWMGIBXACIT-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.93
Rot. Bonds5

About ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate

ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate (PubChem CID 155596808) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate.

Molecular Properties

Compound Nameethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate
PubChem CID155596808
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Nameethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate
SMILESCC.CC(=O)NCCNC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C10H14N2O6.C2H6/c1-6-8(18-10(15)17-6)5-16-9(14)12-4-3-11-7(2)13;1-2/h3-5H2,1-2H3,(H,11,13)(H,12,14);1-2H3
InChIKeyJXPXWMGIBXACIT-UHFFFAOYSA-N
XLogP0.93
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate?
The IUPAC name of ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate (CID 155596808) is ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate.
What is the SMILES notation for ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate?
The canonical SMILES for ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate is CC.CC(=O)NCCNC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate?
The InChIKey is JXPXWMGIBXACIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6.C2H6/c1-6-8(18-10(15)17-6)5-16-9(14)12-4-3-11-7(2)13;1-2/h3-5H2,1-2H3,(H,11,13)(H,12,14);1-2H3.
What are the key properties of ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate?
ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate has a molecular weight of 288.30 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-acetamidoethyl)carbamate is sourced from PubChem (CID 155596808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).