5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate

C129H240O20 — CID 155784375

IUPAC5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
SMILESCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCCCCCCCCC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCOC(=O)C(C)(CC(C)(CC(C)(C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)CC(C)(CC(C)(CC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC
InChIInChI=1S/C129H240O20/c1-23-33-41-49-57-65-73-82-92-140-110(130)120(11,12)102-124(17,114(134)144-96-86-76-68-60-52-44-36-26-4)106-128(21,108-126(19,116(136)146-98-88-78-70-62-54-46-38-28-6)104-122(15,31-9)112(132)142-94-84-72-64-56-48-40-30-8)118(138)148-100-90-80-81-91-101-149-119(139)129(22,107-125(18,115(135)145-97-87-77-69-61-53-45-37-27-5)103-121(13,14)111(131)141-93-83-74-66-58-50-42-34-24-2)109-127(20,117(137)147-99-89-79-71-63-55-47-39-29-7)105-123(16,32-10)113(133)143-95-85-75-67-59-51-43-35-25-3/h23-109H2,1-22H3
InChIKeyQMDDBAISKUKAKY-UHFFFAOYSA-N
MW2111.32 g/mol
LogP36.76
Rot. Bonds106

About 5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate

5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate (PubChem CID 155784375) has the molecular formula C129H240O20 and a molecular weight of 2111.32 g/mol. Its IUPAC name is 5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate.

Molecular Properties

Compound Name5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
PubChem CID155784375
Molecular FormulaC129H240O20
Molecular Weight2111.32 g/mol
Exact Mass2109.78
IUPAC Name5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
SMILESCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCCCCCCCCC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCOC(=O)C(C)(CC(C)(CC(C)(C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)CC(C)(CC(C)(CC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC
InChIInChI=1S/C129H240O20/c1-23-33-41-49-57-65-73-82-92-140-110(130)120(11,12)102-124(17,114(134)144-96-86-76-68-60-52-44-36-26-4)106-128(21,108-126(19,116(136)146-98-88-78-70-62-54-46-38-28-6)104-122(15,31-9)112(132)142-94-84-72-64-56-48-40-30-8)118(138)148-100-90-80-81-91-101-149-119(139)129(22,107-125(18,115(135)145-97-87-77-69-61-53-45-37-27-5)103-121(13,14)111(131)141-93-83-74-66-58-50-42-34-24-2)109-127(20,117(137)147-99-89-79-71-63-55-47-39-29-7)105-123(16,32-10)113(133)143-95-85-75-67-59-51-43-35-25-3/h23-109H2,1-22H3
InChIKeyQMDDBAISKUKAKY-UHFFFAOYSA-N
XLogP36.76
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds106
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002111.32
LogP ≤ 536.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate with MolForge

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Related Compounds

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triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
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pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
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tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
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octadecyl 2-(hydroxymethyl)-2-methylbutanoate
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heptadecyl 2-ethyl-2-methyldodecanoate
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pentyl 2,2-dimethylbutanoate
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Frequently Asked Questions

What is the IUPAC name of 5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
The IUPAC name of 5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate (CID 155784375) is 5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate.
What is the SMILES notation for 5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
The canonical SMILES for 5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate is CCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCCCCCCCCC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCOC(=O)C(C)(CC(C)(CC(C)(C)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)CC(C)(CC(C)(CC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC.
What is the InChIKey of 5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
The InChIKey is QMDDBAISKUKAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C129H240O20/c1-23-33-41-49-57-65-73-82-92-140-110(130)120(11,12)102-124(17,114(134)144-96-86-76-68-60-52-44-36-26-4)106-128(21,108-126(19,116(136)146-98-88-78-70-62-54-46-38-28-6)104-122(15,31-9)112(132)142-94-84-72-64-56-48-40-30-8)118(138)148-100-90-80-81-91-101-149-119(139)129(22,107-125(18,115(135)145-97-87-77-69-61-53-45-37-27-5)103-121(13,14)111(131)141-93-83-74-66-58-50-42-34-24-2)109-127(20,117(137)147-99-89-79-71-63-55-47-39-29-7)105-123(16,32-10)113(133)143-95-85-75-67-59-51-43-35-25-3/h23-109H2,1-22H3.
What are the key properties of 5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate has a molecular weight of 2111.32 g/mol, XLogP of 36.76, 106 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate is sourced from PubChem (CID 155784375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).