dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate

C47H87NO6 — CID 129254138

IUPACdipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate
SMILESCCCCCOC(=O)C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CC(=O)OCCCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H87NO6/c1-9-11-31-37-52-43(49)35-29-25-21-17-13-15-19-23-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-24-20-16-14-18-22-26-30-36-44(50)53-38-32-12-10-2/h25-26,29-30,42H,9-24,27-28,31-41H2,1-8H3/b29-25-,30-26-
InChIKeyBJWJQGFRWVZXFU-IDDWGTJGSA-N
MW762.21 g/mol
LogP12.89
Rot. Bonds37

About dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate

dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate (PubChem CID 129254138) has the molecular formula C47H87NO6 and a molecular weight of 762.21 g/mol. Its IUPAC name is dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate.

Molecular Properties

Compound Namedipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate
PubChem CID129254138
Molecular FormulaC47H87NO6
Molecular Weight762.21 g/mol
Exact Mass761.65
IUPAC Namedipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate
SMILESCCCCCOC(=O)C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CC(=O)OCCCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H87NO6/c1-9-11-31-37-52-43(49)35-29-25-21-17-13-15-19-23-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-24-20-16-14-18-22-26-30-36-44(50)53-38-32-12-10-2/h25-26,29-30,42H,9-24,27-28,31-41H2,1-8H3/b29-25-,30-26-
InChIKeyBJWJQGFRWVZXFU-IDDWGTJGSA-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

dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate
CID 129254026
bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate
CID 129287953
1,17-bis[[(2Z,5Z)-nona-2,5-dienoyl]oxy]heptadecan-9-yl 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
CID 129253935
(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
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate
CID 171792458
1,17-di(nonanoyloxy)heptadecan-9-yl 6-(dimethylamino)-3,3,5-trimethylhexanoate
CID 130329915
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
CID 169321287
[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
CID 101104544
heptyl (E)-oct-3-enoate
CID 91693487
nonyl (E)-oct-3-enoate
CID 91691438

Frequently Asked Questions

What is the IUPAC name of dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate?
The IUPAC name of dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate (CID 129254138) is dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate.
What is the SMILES notation for dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate?
The canonical SMILES for dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate is CCCCCOC(=O)C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CC(=O)OCCCCC)OC(=O)CC(C)(C)CC(C)(C)CN(C)C.
What is the InChIKey of dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate?
The InChIKey is BJWJQGFRWVZXFU-IDDWGTJGSA-N. The full InChI is InChI=1S/C47H87NO6/c1-9-11-31-37-52-43(49)35-29-25-21-17-13-15-19-23-27-33-42(54-45(51)39-46(3,4)40-47(5,6)41-48(7)8)34-28-24-20-16-14-18-22-26-30-36-44(50)53-38-32-12-10-2/h25-26,29-30,42H,9-24,27-28,31-41H2,1-8H3/b29-25-,30-26-.
What are the key properties of dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate?
dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-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 dipentyl (3Z,22Z)-13-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxypentacosa-3,22-dienedioate is sourced from PubChem (CID 129254138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).