1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine

C33H63NO2 — CID 54766860

IUPAC1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](COCCCCCCCC)N1CCCC1
InChIInChI=1S/C33H63NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-36-32-33(34-27-23-24-28-34)31-35-29-25-21-10-8-6-4-2/h11-12,14-15,33H,3-10,13,16-32H2,1-2H3/b12-11-,15-14-/t33-/m0/s1
InChIKeyAVCZOJGYRPKDBU-HDSMTYSLSA-N
MW505.87 g/mol
LogP9.66
Rot. Bonds27

About 1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine

1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine (PubChem CID 54766860) has the molecular formula C33H63NO2 and a molecular weight of 505.87 g/mol. Its IUPAC name is 1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine
PubChem CID54766860
Molecular FormulaC33H63NO2
Molecular Weight505.87 g/mol
Exact Mass505.49
IUPAC Name1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](COCCCCCCCC)N1CCCC1
InChIInChI=1S/C33H63NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-36-32-33(34-27-23-24-28-34)31-35-29-25-21-10-8-6-4-2/h11-12,14-15,33H,3-10,13,16-32H2,1-2H3/b12-11-,15-14-/t33-/m0/s1
InChIKeyAVCZOJGYRPKDBU-HDSMTYSLSA-N
XLogP9.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 59.66
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-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine?
The IUPAC name of 1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine (CID 54766860) is 1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine.
What is the SMILES notation for 1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine?
The canonical SMILES for 1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](COCCCCCCCC)N1CCCC1.
What is the InChIKey of 1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine?
The InChIKey is AVCZOJGYRPKDBU-HDSMTYSLSA-N. The full InChI is InChI=1S/C33H63NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30-36-32-33(34-27-23-24-28-34)31-35-29-25-21-10-8-6-4-2/h11-12,14-15,33H,3-10,13,16-32H2,1-2H3/b12-11-,15-14-/t33-/m0/s1.
What are the key properties of 1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine?
1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine has a molecular weight of 505.87 g/mol, XLogP of 9.66, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-2-yl]pyrrolidine is sourced from PubChem (CID 54766860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).