1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate

C53H97NO6 — CID 123221177

IUPAC1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate
SMILESCCCCCC=CCC=CCCCCCCCCOCOCCCC(CCCOCOCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCN1CCCC1
InChIInChI=1S/C53H97NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-46-56-50-58-48-38-40-52(60-53(55)42-37-45-54-43-33-34-44-54)41-39-49-59-51-57-47-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,52H,3-10,15-16,21-51H2,1-2H3
InChIKeyRMLXVVVDVFVCIQ-UHFFFAOYSA-N
MW844.36 g/mol
LogP14.94
Rot. Bonds47

About 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate

1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate (PubChem CID 123221177) has the molecular formula C53H97NO6 and a molecular weight of 844.36 g/mol. Its IUPAC name is 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Name1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate
PubChem CID123221177
Molecular FormulaC53H97NO6
Molecular Weight844.36 g/mol
Exact Mass843.73
IUPAC Name1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate
SMILESCCCCCC=CCC=CCCCCCCCCOCOCCCC(CCCOCOCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCN1CCCC1
InChIInChI=1S/C53H97NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-46-56-50-58-48-38-40-52(60-53(55)42-37-45-54-43-33-34-44-54)41-39-49-59-51-57-47-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,52H,3-10,15-16,21-51H2,1-2H3
InChIKeyRMLXVVVDVFVCIQ-UHFFFAOYSA-N
XLogP14.94
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.36
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate
CID 123442010
[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate
CID 177270108
1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate
CID 90789334
4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
CID 167542214
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134752196
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134721065
5-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyicosanoic acid
CID 134756014
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid
CID 134745298
5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid
CID 134781541
5-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134784554

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate?
The IUPAC name of 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate (CID 123221177) is 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate?
The canonical SMILES for 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate is CCCCCC=CCC=CCCCCCCCCOCOCCCC(CCCOCOCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCN1CCCC1.
What is the InChIKey of 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate?
The InChIKey is RMLXVVVDVFVCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H97NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-46-56-50-58-48-38-40-52(60-53(55)42-37-45-54-43-33-34-44-54)41-39-49-59-51-57-47-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,52H,3-10,15-16,21-51H2,1-2H3.
What are the key properties of 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate?
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate has a molecular weight of 844.36 g/mol, XLogP of 14.94, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 123221177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).