[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate

C47H83NO4 — CID 153365375

IUPAC[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CC(CCCCCCCC/C=C\C/C=C\CCCCC)=C(COC(=O)CCCN(C)C)O1
InChIInChI=1S/C47H83NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44-42-47(52-45(44)43-51-46(49)39-37-40-48(3)4)50-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,47H,5-12,17-18,23-43H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t47-/m1/s1
InChIKeyYQNFXNNEYPPSML-MAFVZHOUSA-N
MW726.18 g/mol
LogP13.91
Rot. Bonds37

About [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate (PubChem CID 153365375) has the molecular formula C47H83NO4 and a molecular weight of 726.18 g/mol. Its IUPAC name is [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate
PubChem CID153365375
Molecular FormulaC47H83NO4
Molecular Weight726.18 g/mol
Exact Mass725.63
IUPAC Name[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CC(CCCCCCCC/C=C\C/C=C\CCCCC)=C(COC(=O)CCCN(C)C)O1
InChIInChI=1S/C47H83NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44-42-47(52-45(44)43-51-46(49)39-37-40-48(3)4)50-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,47H,5-12,17-18,23-43H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t47-/m1/s1
InChIKeyYQNFXNNEYPPSML-MAFVZHOUSA-N
XLogP13.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.18
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate with MolForge

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Related Compounds

[(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate
CID 167691574
[4-methyl-2,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phenyl]methyl 4-(dimethylamino)butanoate
CID 118916429
2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 130446759
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917988
2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155015588
[4-methyl-3,5-bis(octadeca-9,12-dienoxy)phenyl]methyl 3-(dimethylamino)propanoate
CID 123371606
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 164733217
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate?
The IUPAC name of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate (CID 153365375) is [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate.
What is the SMILES notation for [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate?
The canonical SMILES for [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate is CCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1CC(CCCCCCCC/C=C\C/C=C\CCCCC)=C(COC(=O)CCCN(C)C)O1.
What is the InChIKey of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate?
The InChIKey is YQNFXNNEYPPSML-MAFVZHOUSA-N. The full InChI is InChI=1S/C47H83NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44-42-47(52-45(44)43-51-46(49)39-37-40-48(3)4)50-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,47H,5-12,17-18,23-43H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t47-/m1/s1.
What are the key properties of [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate?
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate has a molecular weight of 726.18 g/mol, XLogP of 13.91, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-[(9Z,12Z)-octadeca-9,12-dienyl]-2,3-dihydrofuran-5-yl]methyl 4-(dimethylamino)butanoate is sourced from PubChem (CID 153365375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).