[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate

C43H79NO2 — CID 54670636

IUPAC[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13+,16-14+,21-19+,22-20+
InChIKeyNRLNQCOGCKAESA-SKHCUOGJSA-N
MW642.11 g/mol
LogP13.65
Rot. Bonds35

About [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate

[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate (PubChem CID 54670636) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
PubChem CID54670636
Molecular FormulaC43H79NO2
Molecular Weight642.11 g/mol
Exact Mass641.61
IUPAC Name[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13+,16-14+,21-19+,22-20+
InChIKeyNRLNQCOGCKAESA-SKHCUOGJSA-N
XLogP13.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 513.65
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate (CID 54670636) is [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate is CCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate?
The InChIKey is NRLNQCOGCKAESA-SKHCUOGJSA-N. The full InChI is InChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13+,16-14+,21-19+,22-20+.
What are the key properties of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate?
[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate has a molecular weight of 642.11 g/mol, XLogP of 13.65, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 54670636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).