[3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid

C9H15NO5 — CID 173419668

IUPAC[3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid
SMILESCCOCCOC(=O)C(C)C=NC(=O)O
InChIInChI=1S/C9H15NO5/c1-3-14-4-5-15-8(11)7(2)6-10-9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyQIYMGMPNNHMCAU-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.95
Rot. Bonds6

About [3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid

[3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid (PubChem CID 173419668) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is [3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid.

Molecular Properties

Compound Name[3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid
PubChem CID173419668
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name[3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid
SMILESCCOCCOC(=O)C(C)C=NC(=O)O
InChIInChI=1S/C9H15NO5/c1-3-14-4-5-15-8(11)7(2)6-10-9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyQIYMGMPNNHMCAU-UHFFFAOYSA-N
XLogP0.95
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid?
The IUPAC name of [3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid (CID 173419668) is [3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid.
What is the SMILES notation for [3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid?
The canonical SMILES for [3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid is CCOCCOC(=O)C(C)C=NC(=O)O.
What is the InChIKey of [3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid?
The InChIKey is QIYMGMPNNHMCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-3-14-4-5-15-8(11)7(2)6-10-9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of [3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid?
[3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid has a molecular weight of 217.22 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid is sourced from PubChem (CID 173419668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).