bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate

C44H79NO4 — CID 76830266

IUPACbis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate
SMILESCCCCCC=CCC=CCCCCCCCCOC(=O)C(CCCN(C)C)C(=O)OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C44H79NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-48-43(46)42(38-37-39-45(3)4)44(47)49-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3
InChIKeyHLSQVOPGXUEXBR-UHFFFAOYSA-N
MW686.12 g/mol
LogP12.66
Rot. Bonds36

About bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate

bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate (PubChem CID 76830266) has the molecular formula C44H79NO4 and a molecular weight of 686.12 g/mol. Its IUPAC name is bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate.

Molecular Properties

Compound Namebis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate
PubChem CID76830266
Molecular FormulaC44H79NO4
Molecular Weight686.12 g/mol
Exact Mass685.60
IUPAC Namebis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate
SMILESCCCCCC=CCC=CCCCCCCCCOC(=O)C(CCCN(C)C)C(=O)OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C44H79NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-48-43(46)42(38-37-39-45(3)4)44(47)49-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3
InChIKeyHLSQVOPGXUEXBR-UHFFFAOYSA-N
XLogP12.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.12
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-octadeca-9,12-dienyl 3-O-octadecyl 2-[3-(dimethylamino)propyl]propanedioate
CID 91201587
1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate
CID 134388273
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
(1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol
CID 165381298
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
CID 155018712
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
decyl octadeca-9,12-dienyl carbonate
CID 54461571
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662

Frequently Asked Questions

What is the IUPAC name of bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate?
The IUPAC name of bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate (CID 76830266) is bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate.
What is the SMILES notation for bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate?
The canonical SMILES for bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate is CCCCCC=CCC=CCCCCCCCCOC(=O)C(CCCN(C)C)C(=O)OCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate?
The InChIKey is HLSQVOPGXUEXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-48-43(46)42(38-37-39-45(3)4)44(47)49-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3.
What are the key properties of bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate?
bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate has a molecular weight of 686.12 g/mol, XLogP of 12.66, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate is sourced from PubChem (CID 76830266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).