1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine

C40H77NO2 — CID 68663182

IUPAC1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine
SMILESCCCCCCC=CCCCCCCCCOCC(CCN1CCCC1)OCCCCCCCCC=CCCCCCC
InChIInChI=1S/C40H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-42-39-40(33-36-41-34-29-30-35-41)43-38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,40H,3-12,17-39H2,1-2H3
InChIKeyCOALLAMOVNPUHB-UHFFFAOYSA-N
MW604.06 g/mol
LogP12.39
Rot. Bonds34

About 1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine

1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine (PubChem CID 68663182) has the molecular formula C40H77NO2 and a molecular weight of 604.06 g/mol. Its IUPAC name is 1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine.

Molecular Properties

Compound Name1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine
PubChem CID68663182
Molecular FormulaC40H77NO2
Molecular Weight604.06 g/mol
Exact Mass603.60
IUPAC Name1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine
SMILESCCCCCCC=CCCCCCCCCOCC(CCN1CCCC1)OCCCCCCCCC=CCCCCCC
InChIInChI=1S/C40H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-42-39-40(33-36-41-34-29-30-35-41)43-38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,40H,3-12,17-39H2,1-2H3
InChIKeyCOALLAMOVNPUHB-UHFFFAOYSA-N
XLogP12.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.06
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]azetidine
CID 44518310
1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine
CID 70904795
1-ethyl-4-[2-[(9E,12E)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]piperazine
CID 44515890
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
2,4-bis[(Z)-octadec-9-enoxy]-3-(2-piperidin-1-ylethoxy)butanamide
CID 172783440
N-methyl-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
CID 68661444
N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
CID 54340394
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 68662689
[(2S)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 15056905
2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
CID 6438350

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine?
The IUPAC name of 1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine (CID 68663182) is 1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine.
What is the SMILES notation for 1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine?
The canonical SMILES for 1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine is CCCCCCC=CCCCCCCCCOCC(CCN1CCCC1)OCCCCCCCCC=CCCCCCC.
What is the InChIKey of 1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine?
The InChIKey is COALLAMOVNPUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-42-39-40(33-36-41-34-29-30-35-41)43-38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,40H,3-12,17-39H2,1-2H3.
What are the key properties of 1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine?
1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine has a molecular weight of 604.06 g/mol, XLogP of 12.39, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine is sourced from PubChem (CID 68663182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).