22,24-di(henicosyl)pentatetracontan-23-one

C87H174O — CID 174350862

IUPAC22,24-di(henicosyl)pentatetracontan-23-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCC)C(=O)C(CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C87H174O/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-85(82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)87(88)86(83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h85-86H,5-84H2,1-4H3
InChIKeyGTWPZEYDFRBUKD-UHFFFAOYSA-N
MW1236.35 g/mol
LogP33.08
Rot. Bonds82

About 22,24-di(henicosyl)pentatetracontan-23-one

22,24-di(henicosyl)pentatetracontan-23-one (PubChem CID 174350862) has the molecular formula C87H174O and a molecular weight of 1236.35 g/mol. Its IUPAC name is 22,24-di(henicosyl)pentatetracontan-23-one.

Molecular Properties

Compound Name22,24-di(henicosyl)pentatetracontan-23-one
PubChem CID174350862
Molecular FormulaC87H174O
Molecular Weight1236.35 g/mol
Exact Mass1235.36
IUPAC Name22,24-di(henicosyl)pentatetracontan-23-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCC)C(=O)C(CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C87H174O/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-85(82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)87(88)86(83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h85-86H,5-84H2,1-4H3
InChIKeyGTWPZEYDFRBUKD-UHFFFAOYSA-N
XLogP33.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds82
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.35
LogP ≤ 533.08
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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2-hexylpentacosanoic acid
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2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylnonanoic acid
CID 18521424
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
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CID 90897371

Frequently Asked Questions

What is the IUPAC name of 22,24-di(henicosyl)pentatetracontan-23-one?
The IUPAC name of 22,24-di(henicosyl)pentatetracontan-23-one (CID 174350862) is 22,24-di(henicosyl)pentatetracontan-23-one.
What is the SMILES notation for 22,24-di(henicosyl)pentatetracontan-23-one?
The canonical SMILES for 22,24-di(henicosyl)pentatetracontan-23-one is CCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCC)C(=O)C(CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 22,24-di(henicosyl)pentatetracontan-23-one?
The InChIKey is GTWPZEYDFRBUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H174O/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-85(82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)87(88)86(83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h85-86H,5-84H2,1-4H3.
What are the key properties of 22,24-di(henicosyl)pentatetracontan-23-one?
22,24-di(henicosyl)pentatetracontan-23-one has a molecular weight of 1236.35 g/mol, XLogP of 33.08, 82 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22,24-di(henicosyl)pentatetracontan-23-one is sourced from PubChem (CID 174350862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).