ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate

C16H31NO7 — CID 155596830

IUPACethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate
SMILESCC.CC.CC.CC(=O)OCCNC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C10H13NO7.3C2H6/c1-6-8(18-10(14)17-6)5-16-9(13)11-3-4-15-7(2)12;3*1-2/h3-5H2,1-2H3,(H,11,13);3*1-2H3
InChIKeyCILSMYPUNOIJSX-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.41
Rot. Bonds5

About ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate

ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate (PubChem CID 155596830) has the molecular formula C16H31NO7 and a molecular weight of 349.42 g/mol. Its IUPAC name is ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate.

Molecular Properties

Compound Nameethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate
PubChem CID155596830
Molecular FormulaC16H31NO7
Molecular Weight349.42 g/mol
Exact Mass349.21
IUPAC Nameethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate
SMILESCC.CC.CC.CC(=O)OCCNC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C10H13NO7.3C2H6/c1-6-8(18-10(14)17-6)5-16-9(13)11-3-4-15-7(2)12;3*1-2/h3-5H2,1-2H3,(H,11,13);3*1-2H3
InChIKeyCILSMYPUNOIJSX-UHFFFAOYSA-N
XLogP3.41
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate?
The IUPAC name of ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate (CID 155596830) is ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate.
What is the SMILES notation for ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate?
The canonical SMILES for ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate is CC.CC.CC.CC(=O)OCCNC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate?
The InChIKey is CILSMYPUNOIJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO7.3C2H6/c1-6-8(18-10(14)17-6)5-16-9(13)11-3-4-15-7(2)12;3*1-2/h3-5H2,1-2H3,(H,11,13);3*1-2H3.
What are the key properties of ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate?
ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate has a molecular weight of 349.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethyl acetate is sourced from PubChem (CID 155596830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).