3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate

C79H165N5O17S — CID 158039419

About 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate

3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate (PubChem CID 158039419) has the molecular formula C79H165N5O17S and a molecular weight of 1489.27 g/mol. Its IUPAC name is 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate.

Molecular Properties

• Compound Name: 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate
• PubChem CID: 158039419
• Molecular Formula: C79H165N5O17S
• Molecular Weight: 1489.27 g/mol
• Exact Mass: 1488.19
• IUPAC Name: 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate
• SMILES: CCC(=O)NCCOCC(C)CC.CCC(=O)OC.CCCCCOCC(C)CC.CCNC(=O)CCC(=O)NCCCCCOCC(C)CC.CCNC(=O)CCSCCCOC(COCC(C)CC)COCC(C)CC.CCNC(=O)OCC(C)CC.CCOCC(C)CC.COC(C)=O
• InChI: InChI=1S/C21H43NO4S.C16H32N2O3.C10H21NO2.C10H22O.C8H17NO2.C7H16O.C4H8O2.C3H6O2/c1-6-18(4)14-24-16-20(17-25-15-19(5)7-2)26-11-9-12-27-13-10-21(23)22-8-3;1-4-14(3)13-21-12-8-6-7-11-18-16(20)10-9-15(19)17-5-2;1-4-9(3)8-13-7-6-11-10(12)5-2;1-4-6-7-8-11-9-10(3)5-2;1-4-7(3)6-11-8(10)9-5-2;1-4-7(3)6-8-5-2;1-3-4(5)6-2;1-3(4)5-2/h18-20H,6-17H2,1-5H3,(H,22,23);14H,4-13H2,1-3H3,(H,17,19)(H,18,20);9H,4-8H2,1-3H3,(H,11,12);10H,4-9H2,1-3H3;7H,4-6H2,1-3H3,(H,9,10);7H,4-6H2,1-3H3;3H2,1-2H3;1-2H3
• InChIKey: FIDZEOJGSFGHAL-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 271.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 55
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.27
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate?

The IUPAC name of 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate (CID 158039419) is 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate.

What is the SMILES notation for 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate?

The canonical SMILES for 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate is CCC(=O)NCCOCC(C)CC.CCC(=O)OC.CCCCCOCC(C)CC.CCNC(=O)CCC(=O)NCCCCCOCC(C)CC.CCNC(=O)CCSCCCOC(COCC(C)CC)COCC(C)CC.CCNC(=O)OCC(C)CC.CCOCC(C)CC.COC(C)=O.

What is the InChIKey of 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate?

The InChIKey is FIDZEOJGSFGHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO4S.C16H32N2O3.C10H21NO2.C10H22O.C8H17NO2.C7H16O.C4H8O2.C3H6O2/c1-6-18(4)14-24-16-20(17-25-15-19(5)7-2)26-11-9-12-27-13-10-21(23)22-8-3;1-4-14(3)13-21-12-8-6-7-11-18-16(20)10-9-15(19)17-5-2;1-4-9(3)8-13-7-6-11-10(12)5-2;1-4-6-7-8-11-9-10(3)5-2;1-4-7(3)6-11-8(10)9-5-2;1-4-7(3)6-8-5-2;1-3-4(5)6-2;1-3(4)5-2/h18-20H,6-17H2,1-5H3,(H,22,23);14H,4-13H2,1-3H3,(H,17,19)(H,18,20);9H,4-8H2,1-3H3,(H,11,12);10H,4-9H2,1-3H3;7H,4-6H2,1-3H3,(H,9,10);7H,4-6H2,1-3H3;3H2,1-2H3;1-2H3.

What are the key properties of 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate?

3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate has a molecular weight of 1489.27 g/mol, XLogP of 15.81, 55 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1,3-bis(2-methylbutoxy)propan-2-yloxy]propylsulfanyl]-N-ethylpropanamide;1-ethoxy-2-methylbutane;N-ethyl-N'-[5-(2-methylbutoxy)pentyl]butanediamide;methyl acetate;N-[2-(2-methylbutoxy)ethyl]propanamide;1-(2-methylbutoxy)pentane;2-methylbutyl N-ethylcarbamate;methyl propanoate is sourced from PubChem (CID 158039419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).