3,3-diethoxypropyl carbamate

C8H17NO4 — CID 87122485

IUPAC3,3-diethoxypropyl carbamate
SMILESCCOC(CCOC(N)=O)OCC
InChIInChI=1S/C8H17NO4/c1-3-11-7(12-4-2)5-6-13-8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyDOHIEWINTIAPRJ-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.87
Rot. Bonds7

About 3,3-diethoxypropyl carbamate

3,3-diethoxypropyl carbamate (PubChem CID 87122485) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3,3-diethoxypropyl carbamate.

Molecular Properties

Compound Name3,3-diethoxypropyl carbamate
PubChem CID87122485
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name3,3-diethoxypropyl carbamate
SMILESCCOC(CCOC(N)=O)OCC
InChIInChI=1S/C8H17NO4/c1-3-11-7(12-4-2)5-6-13-8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyDOHIEWINTIAPRJ-UHFFFAOYSA-N
XLogP0.87
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-diethoxypropyl carbamate with MolForge

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

Launch Full Analysis

Related Compounds

1-Butoxypropyl carbamate
CID 19430616
1-Propoxypropyl carbamate
CID 19430620
1-Propoxyethyl carbamate
CID 21498364
1-Pentoxyethyl carbamate
CID 21498366
1-[1-(1-Methoxyethoxy)ethoxy]ethyl carbamate
CID 21908439
1-Ethoxyethyl carbamate
CID 22266872
1-Carbamoyloxyethyl ethyl carbonate
CID 53886601
2-(2-Ethoxy-2-methoxyethoxy)ethyl carbamate
CID 87134994
1,1-Diethoxyethane;ethyl carbamate
CID 87259573
1-Carbamoyloxybutyl butanoate
CID 88171096
1-Butoxyethyl carbamate
CID 88298527
1-Propoxyethyl 4-carbamoyloxybut-2-ynoate
CID 88671232

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxypropyl carbamate?
The IUPAC name of 3,3-diethoxypropyl carbamate (CID 87122485) is 3,3-diethoxypropyl carbamate.
What is the SMILES notation for 3,3-diethoxypropyl carbamate?
The canonical SMILES for 3,3-diethoxypropyl carbamate is CCOC(CCOC(N)=O)OCC.
What is the InChIKey of 3,3-diethoxypropyl carbamate?
The InChIKey is DOHIEWINTIAPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-3-11-7(12-4-2)5-6-13-8(9)10/h7H,3-6H2,1-2H3,(H2,9,10).
What are the key properties of 3,3-diethoxypropyl carbamate?
3,3-diethoxypropyl carbamate has a molecular weight of 191.23 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropyl carbamate is sourced from PubChem (CID 87122485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).