[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate

C43H77NO2 — CID 58559577

IUPAC[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)/C=C/CN(C)C
InChIInChI=1S/C43H77NO2/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/h13-16,19-22,37,40,42H,5-12,17-18,23-36,38-39,41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,40-37+
InChIKeyXYYNAGBPFFRISW-TXVRRQHZSA-N
MW640.09 g/mol
LogP13.42
Rot. Bonds34

About [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate (PubChem CID 58559577) has the molecular formula C43H77NO2 and a molecular weight of 640.09 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate.

Molecular Properties

Compound Name[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate
PubChem CID58559577
Molecular FormulaC43H77NO2
Molecular Weight640.09 g/mol
Exact Mass639.60
IUPAC Name[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)/C=C/CN(C)C
InChIInChI=1S/C43H77NO2/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/h13-16,19-22,37,40,42H,5-12,17-18,23-36,38-39,41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,40-37+
InChIKeyXYYNAGBPFFRISW-TXVRRQHZSA-N
XLogP13.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.09
LogP ≤ 513.42
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate?
The IUPAC name of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate (CID 58559577) is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate.
What is the SMILES notation for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate?
The canonical SMILES for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)/C=C/CN(C)C.
What is the InChIKey of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate?
The InChIKey is XYYNAGBPFFRISW-TXVRRQHZSA-N. The full InChI is InChI=1S/C43H77NO2/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/h13-16,19-22,37,40,42H,5-12,17-18,23-36,38-39,41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,40-37+.
What are the key properties of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate?
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate has a molecular weight of 640.09 g/mol, XLogP of 13.42, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (E)-4-(dimethylamino)but-2-enoate is sourced from PubChem (CID 58559577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).