carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate

C59H150N2O13 — CID 167682865

IUPACcarbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)CC.CCCCC(O)COCC.CCCOC(=O)NCC.CCCOCC.CCCOCC(O)COCC.CCNCCOCC.CCOCCCCC(O)CC.O=C=O
InChIInChI=1S/C9H20O2.C8H18O3.C8H18O2.C6H13NO2.C6H15NO.C6H14.C5H12O.CO2.10CH4/c1-3-9(10)7-5-6-8-11-4-2;1-3-5-11-7-8(9)6-10-4-2;1-3-5-6-8(9)7-10-4-2;1-3-5-9-6(8)7-4-2;1-3-7-5-6-8-4-2;1-4-6(3)5-2;1-3-5-6-4-2;2-1-3;;;;;;;;;;/h9-10H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;8-9H,3-7H2,1-2H3;3-5H2,1-2H3,(H,7,8);7H,3-6H2,1-2H3;6H,4-5H2,1-3H3;3-5H2,1-2H3;;10*1H4
InChIKeyVUEHRDRRLZFSKO-UHFFFAOYSA-N
MW1095.85 g/mol
LogP15.78
Rot. Bonds33

About carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate

carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate (PubChem CID 167682865) has the molecular formula C59H150N2O13 and a molecular weight of 1095.85 g/mol. Its IUPAC name is carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate.

Molecular Properties

Compound Namecarbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate
PubChem CID167682865
Molecular FormulaC59H150N2O13
Molecular Weight1095.85 g/mol
Exact Mass1095.11
IUPAC Namecarbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)CC.CCCCC(O)COCC.CCCOC(=O)NCC.CCCOCC.CCCOCC(O)COCC.CCNCCOCC.CCOCCCCC(O)CC.O=C=O
InChIInChI=1S/C9H20O2.C8H18O3.C8H18O2.C6H13NO2.C6H15NO.C6H14.C5H12O.CO2.10CH4/c1-3-9(10)7-5-6-8-11-4-2;1-3-5-11-7-8(9)6-10-4-2;1-3-5-6-8(9)7-10-4-2;1-3-5-9-6(8)7-4-2;1-3-7-5-6-8-4-2;1-4-6(3)5-2;1-3-5-6-4-2;2-1-3;;;;;;;;;;/h9-10H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;8-9H,3-7H2,1-2H3;3-5H2,1-2H3,(H,7,8);7H,3-6H2,1-2H3;6H,4-5H2,1-3H3;3-5H2,1-2H3;;10*1H4
InChIKeyVUEHRDRRLZFSKO-UHFFFAOYSA-N
XLogP15.78
TPSA200.57 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.85
LogP ≤ 515.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate?
The IUPAC name of carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate (CID 167682865) is carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate.
What is the SMILES notation for carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate?
The canonical SMILES for carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate is C.C.C.C.C.C.C.C.C.C.CCC(C)CC.CCCCC(O)COCC.CCCOC(=O)NCC.CCCOCC.CCCOCC(O)COCC.CCNCCOCC.CCOCCCCC(O)CC.O=C=O.
What is the InChIKey of carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate?
The InChIKey is VUEHRDRRLZFSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.C8H18O3.C8H18O2.C6H13NO2.C6H15NO.C6H14.C5H12O.CO2.10CH4/c1-3-9(10)7-5-6-8-11-4-2;1-3-5-11-7-8(9)6-10-4-2;1-3-5-6-8(9)7-10-4-2;1-3-5-9-6(8)7-4-2;1-3-7-5-6-8-4-2;1-4-6(3)5-2;1-3-5-6-4-2;2-1-3;;;;;;;;;;/h9-10H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;8-9H,3-7H2,1-2H3;3-5H2,1-2H3,(H,7,8);7H,3-6H2,1-2H3;6H,4-5H2,1-3H3;3-5H2,1-2H3;;10*1H4.
What are the key properties of carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate?
carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate has a molecular weight of 1095.85 g/mol, XLogP of 15.78, 33 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate is sourced from PubChem (CID 167682865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).