1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate

C51H95NO6 — CID 123442010

IUPAC1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate
SMILESCCCCCC=CCC=CCCCCCCCCOCOCCCC(CCCOCOCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C51H95NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-54-48-56-46-38-40-50(58-51(53)42-37-43-52(3)4)41-39-47-57-49-55-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,50H,5-12,17-18,23-49H2,1-4H3
InChIKeyBYODWJCZXYZIFR-UHFFFAOYSA-N
MW818.32 g/mol
LogP14.41
Rot. Bonds47

About 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate

1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate (PubChem CID 123442010) has the molecular formula C51H95NO6 and a molecular weight of 818.32 g/mol. Its IUPAC name is 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate
PubChem CID123442010
Molecular FormulaC51H95NO6
Molecular Weight818.32 g/mol
Exact Mass817.72
IUPAC Name1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate
SMILESCCCCCC=CCC=CCCCCCCCCOCOCCCC(CCCOCOCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C51H95NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-54-48-56-46-38-40-50(58-51(53)42-37-43-52(3)4)41-39-47-57-49-55-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,50H,5-12,17-18,23-49H2,1-4H3
InChIKeyBYODWJCZXYZIFR-UHFFFAOYSA-N
XLogP14.41
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.32
LogP ≤ 514.41
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,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
(13Z,16Z)-N,N-dimethyl-3-nonyldocosa-13,16-dien-1-amine;[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 158542361
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate
CID 178067435
[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate
CID 178067395
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate
CID 123221177

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate?
The IUPAC name of 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate (CID 123442010) is 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate.
What is the SMILES notation for 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate?
The canonical SMILES for 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate is CCCCCC=CCC=CCCCCCCCCOCOCCCC(CCCOCOCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate?
The InChIKey is BYODWJCZXYZIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-54-48-56-46-38-40-50(58-51(53)42-37-43-52(3)4)41-39-47-57-49-55-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,50H,5-12,17-18,23-49H2,1-4H3.
What are the key properties of 1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate?
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate has a molecular weight of 818.32 g/mol, XLogP of 14.41, 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-(dimethylamino)butanoate is sourced from PubChem (CID 123442010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).