[(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate

C47H85NO6 — CID 129254058

IUPAC[(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
SMILESCN(C)CC(C)(C)CC(C)(C)CC(=O)OC1CCCCCCCC(=O)OC/C=C\CCCCCCCCCCCC/C=C\COC(=O)CCCCCCC1
InChIInChI=1S/C47H85NO6/c1-46(2,40-47(3,4)41-48(5)6)39-45(51)54-42-33-27-21-19-23-29-35-43(49)52-37-31-25-17-15-13-11-9-7-8-10-12-14-16-18-26-32-38-53-44(50)36-30-24-20-22-28-34-42/h25-26,31-32,42H,7-24,27-30,33-41H2,1-6H3/b31-25-,32-26-
InChIKeyAHIKNOHJTMLTQY-WVMMTVHUSA-N
MW760.20 g/mol
LogP12.65
Rot. Bonds7

About [(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate

[(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate (PubChem CID 129254058) has the molecular formula C47H85NO6 and a molecular weight of 760.20 g/mol. Its IUPAC name is [(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate.

Molecular Properties

Compound Name[(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
PubChem CID129254058
Molecular FormulaC47H85NO6
Molecular Weight760.20 g/mol
Exact Mass759.64
IUPAC Name[(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate
SMILESCN(C)CC(C)(C)CC(C)(C)CC(=O)OC1CCCCCCCC(=O)OC/C=C\CCCCCCCCCCCC/C=C\COC(=O)CCCCCCC1
InChIInChI=1S/C47H85NO6/c1-46(2,40-47(3,4)41-48(5)6)39-45(51)54-42-33-27-21-19-23-29-35-43(49)52-37-31-25-17-15-13-11-9-7-8-10-12-14-16-18-26-32-38-53-44(50)36-30-24-20-22-28-34-42/h25-26,31-32,42H,7-24,27-30,33-41H2,1-6H3/b31-25-,32-26-
InChIKeyAHIKNOHJTMLTQY-WVMMTVHUSA-N
XLogP12.65
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.20
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
The IUPAC name of [(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate (CID 129254058) is [(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate.
What is the SMILES notation for [(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
The canonical SMILES for [(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate is CN(C)CC(C)(C)CC(C)(C)CC(=O)OC1CCCCCCCC(=O)OC/C=C\CCCCCCCCCCCC/C=C\COC(=O)CCCCCCC1.
What is the InChIKey of [(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
The InChIKey is AHIKNOHJTMLTQY-WVMMTVHUSA-N. The full InChI is InChI=1S/C47H85NO6/c1-46(2,40-47(3,4)41-48(5)6)39-45(51)54-42-33-27-21-19-23-29-35-43(49)52-37-31-25-17-15-13-11-9-7-8-10-12-14-16-18-26-32-38-53-44(50)36-30-24-20-22-28-34-42/h25-26,31-32,42H,7-24,27-30,33-41H2,1-6H3/b31-25-,32-26-.
What are the key properties of [(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate?
[(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate has a molecular weight of 760.20 g/mol, XLogP of 12.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(21Z,35Z)-2,18-dioxo-1,19-dioxacycloheptatriaconta-21,35-dien-10-yl] 6-(dimethylamino)-3,3,5,5-tetramethylhexanoate is sourced from PubChem (CID 129254058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).