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

C122H216O30 — CID 176637682

IUPACpentadecabutyl 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
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C122H216O30/c1-33-49-64-138-93(123)108(17,18)79-110(20,95(125)140-66-51-35-3)81-112(22,97(127)142-68-53-37-5)83-114(24,99(129)144-70-55-39-7)85-116(26,101(131)146-72-57-41-9)87-118(28,103(133)148-74-59-43-11)89-120(30,105(135)150-76-61-45-13)91-122(32,107(137)152-78-63-47-15)92-121(31,106(136)151-77-62-46-14)90-119(29,104(134)149-75-60-44-12)88-117(27,102(132)147-73-58-42-10)86-115(25,100(130)145-71-56-40-8)84-113(23,98(128)143-69-54-38-6)82-111(21,96(126)141-67-52-36-4)80-109(19,48-16)94(124)139-65-50-34-2/h33-92H2,1-32H3
InChIKeyMCZNRBYPIMQTLL-UHFFFAOYSA-N
MW2163.04 g/mol
LogP27.12
Rot. Bonds89

About 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

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 (PubChem CID 176637682) has the molecular formula C122H216O30 and a molecular weight of 2163.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepentadecabutyl 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
PubChem CID176637682
Molecular FormulaC122H216O30
Molecular Weight2163.04 g/mol
Exact Mass2161.54
IUPAC Namepentadecabutyl 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
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C122H216O30/c1-33-49-64-138-93(123)108(17,18)79-110(20,95(125)140-66-51-35-3)81-112(22,97(127)142-68-53-37-5)83-114(24,99(129)144-70-55-39-7)85-116(26,101(131)146-72-57-41-9)87-118(28,103(133)148-74-59-43-11)89-120(30,105(135)150-76-61-45-13)91-122(32,107(137)152-78-63-47-15)92-121(31,106(136)151-77-62-46-14)90-119(29,104(134)149-75-60-44-12)88-117(27,102(132)147-73-58-42-10)86-115(25,100(130)145-71-56-40-8)84-113(23,98(128)143-69-54-38-6)82-111(21,96(126)141-67-52-36-4)80-109(19,48-16)94(124)139-65-50-34-2/h33-92H2,1-32H3
InChIKeyMCZNRBYPIMQTLL-UHFFFAOYSA-N
XLogP27.12
TPSA394.50 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds89
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002163.04
LogP ≤ 527.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
CID 58163422
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
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 134463645
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate
CID 23528133
butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate
CID 58133001
3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)
CID 140735921
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 23528087

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 176637682) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of 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?
The InChIKey is MCZNRBYPIMQTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H216O30/c1-33-49-64-138-93(123)108(17,18)79-110(20,95(125)140-66-51-35-3)81-112(22,97(127)142-68-53-37-5)83-114(24,99(129)144-70-55-39-7)85-116(26,101(131)146-72-57-41-9)87-118(28,103(133)148-74-59-43-11)89-120(30,105(135)150-76-61-45-13)91-122(32,107(137)152-78-63-47-15)92-121(31,106(136)151-77-62-46-14)90-119(29,104(134)149-75-60-44-12)88-117(27,102(132)147-73-58-42-10)86-115(25,100(130)145-71-56-40-8)84-113(23,98(128)143-69-54-38-6)82-111(21,96(126)141-67-52-36-4)80-109(19,48-16)94(124)139-65-50-34-2/h33-92H2,1-32H3.
What are the key properties of 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?
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 has a molecular weight of 2163.04 g/mol, XLogP of 27.12, 89 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176637682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).