dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate

C56H101NO6 — CID 171792458

IUPACdibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate
SMILESCCCCOC(=O)CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC(=O)OCCCC)OC(=O)CC(C)(C)CC(C)CN(C)C
InChIInChI=1S/C56H101NO6/c1-8-10-46-61-53(58)44-40-36-32-28-24-20-16-12-14-18-22-26-30-34-38-42-52(63-55(60)49-56(4,5)48-51(3)50-57(6)7)43-39-35-31-27-23-19-15-13-17-21-25-29-33-37-41-45-54(59)62-47-11-9-2/h12-13,16-17,24-25,28-29,51-52H,8-11,14-15,18-23,26-27,30-50H2,1-7H3/b16-12-,17-13-,28-24-,29-25-
InChIKeyVTDWRJSJTFZZBN-GKGLZTMZSA-N
MW884.42 g/mol
LogP15.96
Rot. Bonds45

About dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate

dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate (PubChem CID 171792458) has the molecular formula C56H101NO6 and a molecular weight of 884.42 g/mol. Its IUPAC name is dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate.

Molecular Properties

Compound Namedibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate
PubChem CID171792458
Molecular FormulaC56H101NO6
Molecular Weight884.42 g/mol
Exact Mass883.76
IUPAC Namedibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate
SMILESCCCCOC(=O)CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC(=O)OCCCC)OC(=O)CC(C)(C)CC(C)CN(C)C
InChIInChI=1S/C56H101NO6/c1-8-10-46-61-53(58)44-40-36-32-28-24-20-16-12-14-18-22-26-30-34-38-42-52(63-55(60)49-56(4,5)48-51(3)50-57(6)7)43-39-35-31-27-23-19-15-13-17-21-25-29-33-37-41-45-54(59)62-47-11-9-2/h12-13,16-17,24-25,28-29,51-52H,8-11,14-15,18-23,26-27,30-50H2,1-7H3/b16-12-,17-13-,28-24-,29-25-
InChIKeyVTDWRJSJTFZZBN-GKGLZTMZSA-N
XLogP15.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.42
LogP ≤ 515.96
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

[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
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
28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098127
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
CID 101104544
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098544

Frequently Asked Questions

What is the IUPAC name of dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate?
The IUPAC name of dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate (CID 171792458) is dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate.
What is the SMILES notation for dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate?
The canonical SMILES for dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate is CCCCOC(=O)CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC(=O)OCCCC)OC(=O)CC(C)(C)CC(C)CN(C)C.
What is the InChIKey of dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate?
The InChIKey is VTDWRJSJTFZZBN-GKGLZTMZSA-N. The full InChI is InChI=1S/C56H101NO6/c1-8-10-46-61-53(58)44-40-36-32-28-24-20-16-12-14-18-22-26-30-34-38-42-52(63-55(60)49-56(4,5)48-51(3)50-57(6)7)43-39-35-31-27-23-19-15-13-17-21-25-29-33-37-41-45-54(59)62-47-11-9-2/h12-13,16-17,24-25,28-29,51-52H,8-11,14-15,18-23,26-27,30-50H2,1-7H3/b16-12-,17-13-,28-24-,29-25-.
What are the key properties of dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate?
dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate has a molecular weight of 884.42 g/mol, XLogP of 15.96, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (6Z,9Z,28Z,31Z)-19-[6-(dimethylamino)-3,3,5-trimethylhexanoyl]oxyheptatriaconta-6,9,28,31-tetraenedioate is sourced from PubChem (CID 171792458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).