dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate

C47H87NO6 — CID 129254026

IUPACdihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate
SMILESCCCCCCOC(=O)/C=C\CCCCCCCCC(CCCCCCCC/C=C\C(=O)OCCCCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H87NO6/c1-9-11-13-31-37-52-43(49)35-29-25-21-17-15-19-23-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-24-20-16-18-22-26-30-36-44(50)53-38-32-14-12-10-2/h29-30,35-36,42H,9-28,31-34,37-41H2,1-8H3/b35-29-,36-30-
InChIKeyUQUKMGAPJUJJLJ-YSVNBZGQSA-N
MW762.21 g/mol
LogP12.89
Rot. Bonds37

About dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate

dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate (PubChem CID 129254026) has the molecular formula C47H87NO6 and a molecular weight of 762.21 g/mol. Its IUPAC name is dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate.

Molecular Properties

Compound Namedihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate
PubChem CID129254026
Molecular FormulaC47H87NO6
Molecular Weight762.21 g/mol
Exact Mass761.65
IUPAC Namedihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate
SMILESCCCCCCOC(=O)/C=C\CCCCCCCCC(CCCCCCCC/C=C\C(=O)OCCCCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H87NO6/c1-9-11-13-31-37-52-43(49)35-29-25-21-17-15-19-23-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-24-20-16-18-22-26-30-36-44(50)53-38-32-14-12-10-2/h29-30,35-36,42H,9-28,31-34,37-41H2,1-8H3/b35-29-,36-30-
InChIKeyUQUKMGAPJUJJLJ-YSVNBZGQSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate with MolForge

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Related Compounds

1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
CID 129253935
dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate
CID 129254138
bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate
CID 129287953
(9Z,28Z)-19-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptatriaconta-9,28-dienedioic acid
CID 129253924
[(1Z,19Z)-1,19-bis[[(Z)-hept-2-enoxy]imino]nonadecan-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
CID 129254098
heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
[9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate
CID 129254044
butyl icos-2-enoate
CID 91561454

Frequently Asked Questions

What is the IUPAC name of dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate?
The IUPAC name of dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate (CID 129254026) is dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate.
What is the SMILES notation for dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate?
The canonical SMILES for dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate is CCCCCCOC(=O)/C=C\CCCCCCCCC(CCCCCCCC/C=C\C(=O)OCCCCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C.
What is the InChIKey of dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate?
The InChIKey is UQUKMGAPJUJJLJ-YSVNBZGQSA-N. The full InChI is InChI=1S/C47H87NO6/c1-9-11-13-31-37-52-43(49)35-29-25-21-17-15-19-23-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-24-20-16-18-22-26-30-36-44(50)53-38-32-14-12-10-2/h29-30,35-36,42H,9-28,31-34,37-41H2,1-8H3/b35-29-,36-30-.
What are the key properties of dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate?
dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate 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 dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate is sourced from PubChem (CID 129254026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).