[(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate

C45H85N3O4 — CID 129254098

IUPAC[(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
SMILESCCCC/C=C\CO/N=C\CCCCCCCCC(CCCCCCCC/C=N\OC/C=C\CCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C45H85N3O4/c1-9-11-13-25-31-37-50-46-35-29-23-19-15-17-21-27-33-42(52-43(49)39-44(3,4)40-45(5,6)41-48(7)8)34-28-22-18-16-20-24-30-36-47-51-38-32-26-14-12-10-2/h25-26,31-32,35-36,42H,9-24,27-30,33-34,37-41H2,1-8H3/b31-25-,32-26-,46-35-,47-36-
InChIKeyXBZFLBLKHJECIB-GTVHECGRSA-N
MW732.19 g/mol
LogP13.03
Rot. Bonds37

About [(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate

[(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate (PubChem CID 129254098) has the molecular formula C45H85N3O4 and a molecular weight of 732.19 g/mol. Its IUPAC name is [(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate.

Molecular Properties

Compound Name[(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
PubChem CID129254098
Molecular FormulaC45H85N3O4
Molecular Weight732.19 g/mol
Exact Mass731.65
IUPAC Name[(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
SMILESCCCC/C=C\CO/N=C\CCCCCCCCC(CCCCCCCC/C=N\OC/C=C\CCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C45H85N3O4/c1-9-11-13-25-31-37-50-46-35-29-23-19-15-17-21-27-33-42(52-43(49)39-44(3,4)40-45(5,6)41-48(7)8)34-28-22-18-16-20-24-30-36-47-51-38-32-26-14-12-10-2/h25-26,31-32,35-36,42H,9-24,27-30,33-34,37-41H2,1-8H3/b31-25-,32-26-,46-35-,47-36-
InChIKeyXBZFLBLKHJECIB-GTVHECGRSA-N
XLogP13.03
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.19
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate with MolForge

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Related Compounds

bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate
CID 129287953
[(1Z,19Z)-1,19-bis[[(E)-hept-2-enoxy]imino]nonadecan-10-yl] 4-(dimethylamino)butanoate
CID 58070069
dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate
CID 129254138
(9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid
CID 129253924
dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate
CID 129254026
1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
CID 129253935
[(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate
CID 22555016
bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate
CID 129253920
bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate
CID 129254135
dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate
CID 171792458
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916

Frequently Asked Questions

What is the IUPAC name of [(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
The IUPAC name of [(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate (CID 129254098) is [(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate.
What is the SMILES notation for [(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
The canonical SMILES for [(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate is CCCC/C=C\CO/N=C\CCCCCCCCC(CCCCCCCC/C=N\OC/C=C\CCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C.
What is the InChIKey of [(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
The InChIKey is XBZFLBLKHJECIB-GTVHECGRSA-N. The full InChI is InChI=1S/C45H85N3O4/c1-9-11-13-25-31-37-50-46-35-29-23-19-15-17-21-27-33-42(52-43(49)39-44(3,4)40-45(5,6)41-48(7)8)34-28-22-18-16-20-24-30-36-47-51-38-32-26-14-12-10-2/h25-26,31-32,35-36,42H,9-24,27-30,33-34,37-41H2,1-8H3/b31-25-,32-26-,46-35-,47-36-.
What are the key properties of [(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
[(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate has a molecular weight of 732.19 g/mol, XLogP of 13.03, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate is sourced from PubChem (CID 129254098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).