bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate

C47H87NO6 — CID 129287953

IUPACbis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H87NO6/c1-9-11-13-15-17-25-31-37-52-43(49)35-29-23-19-21-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-22-20-24-30-36-44(50)53-38-32-26-18-16-14-12-10-2/h25-26,31-32,42H,9-24,27-30,33-41H2,1-8H3/b31-25+,32-26+
InChIKeyORAUORCQBCAVGM-YESHOFFLSA-N
MW762.21 g/mol
LogP12.89
Rot. Bonds37

About bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate

bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate (PubChem CID 129287953) has the molecular formula C47H87NO6 and a molecular weight of 762.21 g/mol. Its IUPAC name is bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate.

Molecular Properties

Compound Namebis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate
PubChem CID129287953
Molecular FormulaC47H87NO6
Molecular Weight762.21 g/mol
Exact Mass761.65
IUPAC Namebis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H87NO6/c1-9-11-13-15-17-25-31-37-52-43(49)35-29-23-19-21-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-22-20-24-30-36-44(50)53-38-32-26-18-16-14-12-10-2/h25-26,31-32,42H,9-24,27-30,33-41H2,1-8H3/b31-25+,32-26+
InChIKeyORAUORCQBCAVGM-YESHOFFLSA-N
XLogP12.89
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.21
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
[(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
CID 129254098
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate
CID 129253920
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate
CID 129254135
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530

Frequently Asked Questions

What is the IUPAC name of bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate?
The IUPAC name of bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate (CID 129287953) is bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate.
What is the SMILES notation for bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate?
The canonical SMILES for bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate is CCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C.
What is the InChIKey of bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate?
The InChIKey is ORAUORCQBCAVGM-YESHOFFLSA-N. The full InChI is InChI=1S/C47H87NO6/c1-9-11-13-15-17-25-31-37-52-43(49)35-29-23-19-21-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-22-20-24-30-36-44(50)53-38-32-26-18-16-14-12-10-2/h25-26,31-32,42H,9-24,27-30,33-41H2,1-8H3/b31-25+,32-26+.
What are the key properties of bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate?
bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate has a molecular weight of 762.21 g/mol, XLogP of 12.89, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate is sourced from PubChem (CID 129287953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).