1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine

C31H59NO4S — CID 67517949

IUPAC1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC1CN(S(C)(=O)=O)CC1OCCCCCCCC
InChIInChI=1S/C31H59NO4S/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-36-31-29-32(37(3,33)34)28-30(31)35-26-24-22-11-9-7-5-2/h12-13,15-16,30-31H,4-11,14,17-29H2,1-3H3/b13-12-,16-15-
InChIKeyFIVPJUVEXGLMRS-QGLGPCELSA-N
MW541.88 g/mol
LogP8.21
Rot. Bonds25

About 1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine

1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine (PubChem CID 67517949) has the molecular formula C31H59NO4S and a molecular weight of 541.88 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine.

Molecular Properties

Compound Name1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
PubChem CID67517949
Molecular FormulaC31H59NO4S
Molecular Weight541.88 g/mol
Exact Mass541.42
IUPAC Name1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC1CN(S(C)(=O)=O)CC1OCCCCCCCC
InChIInChI=1S/C31H59NO4S/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-36-31-29-32(37(3,33)34)28-30(31)35-26-24-22-11-9-7-5-2/h12-13,15-16,30-31H,4-11,14,17-29H2,1-3H3/b13-12-,16-15-
InChIKeyFIVPJUVEXGLMRS-QGLGPCELSA-N
XLogP8.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.88
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
(3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 134227574
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037
(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882
(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
CID 71293134
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone
CID 123967808
cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
1-ethyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123669909
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 123672432
3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 86682230

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine?
The IUPAC name of 1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine (CID 67517949) is 1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine.
What is the SMILES notation for 1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine?
The canonical SMILES for 1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCOC1CN(S(C)(=O)=O)CC1OCCCCCCCC.
What is the InChIKey of 1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine?
The InChIKey is FIVPJUVEXGLMRS-QGLGPCELSA-N. The full InChI is InChI=1S/C31H59NO4S/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-36-31-29-32(37(3,33)34)28-30(31)35-26-24-22-11-9-7-5-2/h12-13,15-16,30-31H,4-11,14,17-29H2,1-3H3/b13-12-,16-15-.
What are the key properties of 1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine?
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine has a molecular weight of 541.88 g/mol, XLogP of 8.21, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine is sourced from PubChem (CID 67517949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).