2,2-dimethoxyethylcarbamic acid

C5H11NO4 — CID 18938836

IUPAC2,2-dimethoxyethylcarbamic acid
SMILESCOC(CNC(=O)O)OC
InChIInChI=1S/C5H11NO4/c1-9-4(10-2)3-6-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)
InChIKeyVCLPOHRMFJHKMC-UHFFFAOYSA-N
MW149.15 g/mol
LogP-0.13
Rot. Bonds4

About 2,2-dimethoxyethylcarbamic acid

2,2-dimethoxyethylcarbamic acid (PubChem CID 18938836) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is 2,2-dimethoxyethylcarbamic acid.

Molecular Properties

Compound Name2,2-dimethoxyethylcarbamic acid
PubChem CID18938836
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Name2,2-dimethoxyethylcarbamic acid
SMILESCOC(CNC(=O)O)OC
InChIInChI=1S/C5H11NO4/c1-9-4(10-2)3-6-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)
InChIKeyVCLPOHRMFJHKMC-UHFFFAOYSA-N
XLogP-0.13
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethylcarbamic acid?
The IUPAC name of 2,2-dimethoxyethylcarbamic acid (CID 18938836) is 2,2-dimethoxyethylcarbamic acid.
What is the SMILES notation for 2,2-dimethoxyethylcarbamic acid?
The canonical SMILES for 2,2-dimethoxyethylcarbamic acid is COC(CNC(=O)O)OC.
What is the InChIKey of 2,2-dimethoxyethylcarbamic acid?
The InChIKey is VCLPOHRMFJHKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4/c1-9-4(10-2)3-6-5(7)8/h4,6H,3H2,1-2H3,(H,7,8).
What are the key properties of 2,2-dimethoxyethylcarbamic acid?
2,2-dimethoxyethylcarbamic acid has a molecular weight of 149.15 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethylcarbamic acid is sourced from PubChem (CID 18938836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).