bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate

C47H88N2O5 — CID 129253920

IUPACbis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)C(=O)NCC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H88N2O5/c1-9-11-13-15-17-25-31-37-53-43(50)35-29-23-19-21-27-33-42(45(52)48-40-46(3,4)39-47(5,6)41-49(7)8)34-28-22-20-24-30-36-44(51)54-38-32-26-18-16-14-12-10-2/h25-26,31-32,42H,9-24,27-30,33-41H2,1-8H3,(H,48,52)/b31-25-,32-26-
InChIKeyZGLCPSOCOYFRKA-WVMMTVHUSA-N
MW761.23 g/mol
LogP12.32
Rot. Bonds37

About bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate

bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate (PubChem CID 129253920) has the molecular formula C47H88N2O5 and a molecular weight of 761.23 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate
PubChem CID129253920
Molecular FormulaC47H88N2O5
Molecular Weight761.23 g/mol
Exact Mass760.67
IUPAC Namebis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)C(=O)NCC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H88N2O5/c1-9-11-13-15-17-25-31-37-53-43(50)35-29-23-19-21-27-33-42(45(52)48-40-46(3,4)39-47(5,6)41-49(7)8)34-28-22-20-24-30-36-44(51)54-38-32-26-18-16-14-12-10-2/h25-26,31-32,42H,9-24,27-30,33-41H2,1-8H3,(H,48,52)/b31-25-,32-26-
InChIKeyZGLCPSOCOYFRKA-WVMMTVHUSA-N
XLogP12.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.23
LogP ≤ 512.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate with MolForge

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Related Compounds

bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc
CID 171792495
bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate
CID 129254135
bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate
CID 129287953
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
bis(undec-2-enyl) 7-hydroxytridecanedioate
CID 123671747
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate
CID 176869776
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate?
The IUPAC name of bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate (CID 129253920) is bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate.
What is the SMILES notation for bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate?
The canonical SMILES for bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate is CCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)C(=O)NCC(C)(C)CC(C)(C)CN(C)C.
What is the InChIKey of bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate?
The InChIKey is ZGLCPSOCOYFRKA-WVMMTVHUSA-N. The full InChI is InChI=1S/C47H88N2O5/c1-9-11-13-15-17-25-31-37-53-43(50)35-29-23-19-21-27-33-42(45(52)48-40-46(3,4)39-47(5,6)41-49(7)8)34-28-22-20-24-30-36-44(51)54-38-32-26-18-16-14-12-10-2/h25-26,31-32,42H,9-24,27-30,33-41H2,1-8H3,(H,48,52)/b31-25-,32-26-.
What are the key properties of bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate?
bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate has a molecular weight of 761.23 g/mol, XLogP of 12.32, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate is sourced from PubChem (CID 129253920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).