15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one

C117H234O — CID 175062470

IUPAC15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(=O)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C117H234O/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113(106-98-90-82-74-66-58-50-42-34-26-18-10-2)116(109-101-93-85-77-69-61-53-45-37-29-21-13-5,110-102-94-86-78-70-62-54-46-38-30-22-14-6)115(118)117(111-103-95-87-79-71-63-55-47-39-31-23-15-7,112-104-96-88-80-72-64-56-48-40-32-24-16-8)114(107-99-91-83-75-67-59-51-43-35-27-19-11-3)108-100-92-84-76-68-60-52-44-36-28-20-12-4/h113-114H,9-112H2,1-8H3
InChIKeyXBFRWJIIFLUYFS-UHFFFAOYSA-N
MW1657.16 g/mol
LogP44.49
Rot. Bonds108

About 15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one

15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one (PubChem CID 175062470) has the molecular formula C117H234O and a molecular weight of 1657.16 g/mol. Its IUPAC name is 15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one.

Molecular Properties

Compound Name15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
PubChem CID175062470
Molecular FormulaC117H234O
Molecular Weight1657.16 g/mol
Exact Mass1655.83
IUPAC Name15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(=O)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C117H234O/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113(106-98-90-82-74-66-58-50-42-34-26-18-10-2)116(109-101-93-85-77-69-61-53-45-37-29-21-13-5,110-102-94-86-78-70-62-54-46-38-30-22-14-6)115(118)117(111-103-95-87-79-71-63-55-47-39-31-23-15-7,112-104-96-88-80-72-64-56-48-40-32-24-16-8)114(107-99-91-83-75-67-59-51-43-35-27-19-11-3)108-100-92-84-76-68-60-52-44-36-28-20-12-4/h113-114H,9-112H2,1-8H3
InChIKeyXBFRWJIIFLUYFS-UHFFFAOYSA-N
XLogP44.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds108
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001657.16
LogP ≤ 544.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid
CID 87318467
silyl 2,2-diheptyl-3-propyldecanoate
CID 123286365
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate
CID 142637799
propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
CID 175217551
2,2,3-tributylheptanethioic S-acid
CID 87744554
2-fluoro-3-octyl-2-undecyltetradecanoic acid
CID 175533993
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963

Frequently Asked Questions

What is the IUPAC name of 15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one?
The IUPAC name of 15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one (CID 175062470) is 15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one.
What is the SMILES notation for 15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one?
The canonical SMILES for 15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(=O)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of 15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one?
The InChIKey is XBFRWJIIFLUYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H234O/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113(106-98-90-82-74-66-58-50-42-34-26-18-10-2)116(109-101-93-85-77-69-61-53-45-37-29-21-13-5,110-102-94-86-78-70-62-54-46-38-30-22-14-6)115(118)117(111-103-95-87-79-71-63-55-47-39-31-23-15-7,112-104-96-88-80-72-64-56-48-40-32-24-16-8)114(107-99-91-83-75-67-59-51-43-35-27-19-11-3)108-100-92-84-76-68-60-52-44-36-28-20-12-4/h113-114H,9-112H2,1-8H3.
What are the key properties of 15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one?
15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one has a molecular weight of 1657.16 g/mol, XLogP of 44.49, 108 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one is sourced from PubChem (CID 175062470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).