1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine

C37H71NO2 — CID 46190983

IUPAC1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine
SMILESCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCCC1)OCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-29-33-39-36-37(35-38-31-27-28-32-38)40-34-30-26-24-22-20-16-14-12-10-8-6-4-2/h7,9,13,15,37H,3-6,8,10-12,14,16-36H2,1-2H3/b9-7-,15-13-
InChIKeyJPBVVPYRQIRTAE-IRSNKLEKSA-N
MW561.98 g/mol
LogP11.22
Rot. Bonds31

About 1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine

1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine (PubChem CID 46190983) has the molecular formula C37H71NO2 and a molecular weight of 561.98 g/mol. Its IUPAC name is 1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine
PubChem CID46190983
Molecular FormulaC37H71NO2
Molecular Weight561.98 g/mol
Exact Mass561.55
IUPAC Name1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine
SMILESCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCCC1)OCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-29-33-39-36-37(35-38-31-27-28-32-38)40-34-30-26-24-22-20-16-14-12-10-8-6-4-2/h7,9,13,15,37H,3-6,8,10-12,14,16-36H2,1-2H3/b9-7-,15-13-
InChIKeyJPBVVPYRQIRTAE-IRSNKLEKSA-N
XLogP11.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.98
LogP ≤ 511.22
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine?
The IUPAC name of 1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine (CID 46190983) is 1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine.
What is the SMILES notation for 1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine?
The canonical SMILES for 1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine is CCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCCC1)OCCCCCCCCCCCCCC.
What is the InChIKey of 1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine?
The InChIKey is JPBVVPYRQIRTAE-IRSNKLEKSA-N. The full InChI is InChI=1S/C37H71NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-29-33-39-36-37(35-38-31-27-28-32-38)40-34-30-26-24-22-20-16-14-12-10-8-6-4-2/h7,9,13,15,37H,3-6,8,10-12,14,16-36H2,1-2H3/b9-7-,15-13-.
What are the key properties of 1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine?
1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine has a molecular weight of 561.98 g/mol, XLogP of 11.22, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(9Z,12Z)-hexadeca-9,12-dienoxy]-2-tetradecoxypropyl]pyrrolidine is sourced from PubChem (CID 46190983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).