(9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid

C49H91NO6 — CID 129253924

IUPAC(9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid
SMILESCN(C)CC(C)(C)CC(C)(C)CC(=O)OC(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C49H91NO6/c1-48(2,42-49(3,4)43-50(5)6)41-47(55)56-44(37-33-29-25-21-17-13-9-7-11-15-19-23-27-31-35-39-45(51)52)38-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-40-46(53)54/h7-8,11-12,44H,9-10,13-43H2,1-6H3,(H,51,52)(H,53,54)/b11-7-,12-8-
InChIKeyYSHHUFSCTLJUSY-OXAWKVHCSA-N
MW790.27 g/mol
LogP14.28
Rot. Bonds41

About (9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid

(9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid (PubChem CID 129253924) has the molecular formula C49H91NO6 and a molecular weight of 790.27 g/mol. Its IUPAC name is (9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid.

Molecular Properties

Compound Name(9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid
PubChem CID129253924
Molecular FormulaC49H91NO6
Molecular Weight790.27 g/mol
Exact Mass789.68
IUPAC Name(9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid
SMILESCN(C)CC(C)(C)CC(C)(C)CC(=O)OC(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C49H91NO6/c1-48(2,42-49(3,4)43-50(5)6)41-47(55)56-44(37-33-29-25-21-17-13-9-7-11-15-19-23-27-31-35-39-45(51)52)38-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-40-46(53)54/h7-8,11-12,44H,9-10,13-43H2,1-6H3,(H,51,52)(H,53,54)/b11-7-,12-8-
InChIKeyYSHHUFSCTLJUSY-OXAWKVHCSA-N
XLogP14.28
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.27
LogP ≤ 514.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid with MolForge

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Related Compounds

bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate
CID 129287953
dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate
CID 129254138
dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate
CID 129254026
[(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
CID 129254098
1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
CID 129253935
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
6-[(Z)-tetracos-15-enoyl]oxytetracosanoic acid
CID 134762750

Frequently Asked Questions

What is the IUPAC name of (9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid?
The IUPAC name of (9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid (CID 129253924) is (9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid.
What is the SMILES notation for (9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid?
The canonical SMILES for (9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid is CN(C)CC(C)(C)CC(C)(C)CC(=O)OC(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid?
The InChIKey is YSHHUFSCTLJUSY-OXAWKVHCSA-N. The full InChI is InChI=1S/C49H91NO6/c1-48(2,42-49(3,4)43-50(5)6)41-47(55)56-44(37-33-29-25-21-17-13-9-7-11-15-19-23-27-31-35-39-45(51)52)38-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-40-46(53)54/h7-8,11-12,44H,9-10,13-43H2,1-6H3,(H,51,52)(H,53,54)/b11-7-,12-8-.
What are the key properties of (9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid?
(9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid has a molecular weight of 790.27 g/mol, XLogP of 14.28, 41 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid is sourced from PubChem (CID 129253924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).