3,3-diethoxypropylcarbamic acid

C8H17NO4 — CID 21075732

IUPAC3,3-diethoxypropylcarbamic acid
SMILESCCOC(CCNC(=O)O)OCC
InChIInChI=1S/C8H17NO4/c1-3-12-7(13-4-2)5-6-9-8(10)11/h7,9H,3-6H2,1-2H3,(H,10,11)
InChIKeyMMFHMVSAIRRYEH-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.04
Rot. Bonds7

About 3,3-diethoxypropylcarbamic acid

3,3-diethoxypropylcarbamic acid (PubChem CID 21075732) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3,3-diethoxypropylcarbamic acid.

Molecular Properties

Compound Name3,3-diethoxypropylcarbamic acid
PubChem CID21075732
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name3,3-diethoxypropylcarbamic acid
SMILESCCOC(CCNC(=O)O)OCC
InChIInChI=1S/C8H17NO4/c1-3-12-7(13-4-2)5-6-9-8(10)11/h7,9H,3-6H2,1-2H3,(H,10,11)
InChIKeyMMFHMVSAIRRYEH-UHFFFAOYSA-N
XLogP1.04
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.04
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 3,3-diethoxypropylcarbamic acid?
The IUPAC name of 3,3-diethoxypropylcarbamic acid (CID 21075732) is 3,3-diethoxypropylcarbamic acid.
What is the SMILES notation for 3,3-diethoxypropylcarbamic acid?
The canonical SMILES for 3,3-diethoxypropylcarbamic acid is CCOC(CCNC(=O)O)OCC.
What is the InChIKey of 3,3-diethoxypropylcarbamic acid?
The InChIKey is MMFHMVSAIRRYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-3-12-7(13-4-2)5-6-9-8(10)11/h7,9H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 3,3-diethoxypropylcarbamic acid?
3,3-diethoxypropylcarbamic acid has a molecular weight of 191.23 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropylcarbamic acid is sourced from PubChem (CID 21075732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).