(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine

C40H73NO2 — CID 86699633

IUPAC(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CNC[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C40H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-39-37-41-38-40(39)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39-41H,3-10,15-16,21-38H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t39-,40-/m1/s1
InChIKeyYYFCEOUPFKULAN-QGQSHSPHSA-N
MW600.03 g/mol
LogP11.99
Rot. Bonds32

About (3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine

(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine (PubChem CID 86699633) has the molecular formula C40H73NO2 and a molecular weight of 600.03 g/mol. Its IUPAC name is (3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
PubChem CID86699633
Molecular FormulaC40H73NO2
Molecular Weight600.03 g/mol
Exact Mass599.56
IUPAC Name(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CNC[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C40H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-39-37-41-38-40(39)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39-41H,3-10,15-16,21-38H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t39-,40-/m1/s1
InChIKeyYYFCEOUPFKULAN-QGQSHSPHSA-N
XLogP11.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.03
LogP ≤ 511.99
H-Bond Donors ≤ 51
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

(3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine
CID 123532636
cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
(3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine
CID 123627919
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane
CID 170018388
(1R,3S,4R)-N-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexan-1-amine
CID 90138260
(3S,4S)-4-pentoxypyrrolidin-3-ol
CID 70454263
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
1-[(1S,2R,3S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclobutyl]-N,N-dimethylmethanamine
CID 46220419
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
CID 67517949
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
The IUPAC name of (3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine (CID 86699633) is (3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine.
What is the SMILES notation for (3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
The canonical SMILES for (3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CNC[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
The InChIKey is YYFCEOUPFKULAN-QGQSHSPHSA-N. The full InChI is InChI=1S/C40H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-39-37-41-38-40(39)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39-41H,3-10,15-16,21-38H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t39-,40-/m1/s1.
What are the key properties of (3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine has a molecular weight of 600.03 g/mol, XLogP of 11.99, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine is sourced from PubChem (CID 86699633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).