2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine

C20H39N — CID 574591

IUPAC2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine
SMILESC=CCCCCCCCCCCCC1CCC(CC)N1C
InChIInChI=1S/C20H39N/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-18-17-19(5-2)21(20)3/h4,19-20H,1,5-18H2,2-3H3
InChIKeyXPYQQHXHEAQBBY-UHFFFAOYSA-N
MW293.54 g/mol
LogP6.34
Rot. Bonds13

About 2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine

2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine (PubChem CID 574591) has the molecular formula C20H39N and a molecular weight of 293.54 g/mol. Its IUPAC name is 2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine.

Molecular Properties

Compound Name2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine
PubChem CID574591
Molecular FormulaC20H39N
Molecular Weight293.54 g/mol
Exact Mass293.31
IUPAC Name2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine
SMILESC=CCCCCCCCCCCCC1CCC(CC)N1C
InChIInChI=1S/C20H39N/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-18-17-19(5-2)21(20)3/h4,19-20H,1,5-18H2,2-3H3
InChIKeyXPYQQHXHEAQBBY-UHFFFAOYSA-N
XLogP6.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.54
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-5-hex-5-enyl-1-methylpyrrolidine
CID 597281
2-non-8-enyloxirane
CID 86075301
2-oct-7-enyloxirane
CID 160591597
2-heptyl-5-hex-5-enylpyrrolidine
CID 592536
1-ethenyl-2-octylcyclobutane;tetradec-1-ene
CID 173458281
1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane
CID 91501691
2,7-diethyl-1-methylazepane
CID 146499185
3-ethyl-1-hept-6-enylpiperidin-4-ol
CID 107011021
1-hept-6-enyl-2-methylcyclopropane
CID 173435443
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
bismuthane;oct-1-ene;sulfane
CID 174601016

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine?
The IUPAC name of 2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine (CID 574591) is 2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine.
What is the SMILES notation for 2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine?
The canonical SMILES for 2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine is C=CCCCCCCCCCCCC1CCC(CC)N1C.
What is the InChIKey of 2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine?
The InChIKey is XPYQQHXHEAQBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-18-17-19(5-2)21(20)3/h4,19-20H,1,5-18H2,2-3H3.
What are the key properties of 2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine?
2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine has a molecular weight of 293.54 g/mol, XLogP of 6.34, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-5-tridec-12-enylpyrrolidine is sourced from PubChem (CID 574591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).