25-hydroxyhexatetracontan-21-one

C46H92O2 — CID 163029416

IUPAC25-hydroxyhexatetracontan-21-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(O)CCCC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-46(48)44-40-43-45(47)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46,48H,3-44H2,1-2H3
InChIKeyGCJNVQQJXNDESZ-UHFFFAOYSA-N
MW677.24 g/mol
LogP16.34
Rot. Bonds43

About 25-hydroxyhexatetracontan-21-one

25-hydroxyhexatetracontan-21-one (PubChem CID 163029416) has the molecular formula C46H92O2 and a molecular weight of 677.24 g/mol. Its IUPAC name is 25-hydroxyhexatetracontan-21-one.

Molecular Properties

Compound Name25-hydroxyhexatetracontan-21-one
PubChem CID163029416
Molecular FormulaC46H92O2
Molecular Weight677.24 g/mol
Exact Mass676.71
IUPAC Name25-hydroxyhexatetracontan-21-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(O)CCCC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-46(48)44-40-43-45(47)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46,48H,3-44H2,1-2H3
InChIKeyGCJNVQQJXNDESZ-UHFFFAOYSA-N
XLogP16.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.24
LogP ≤ 516.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
1,8-dihydroxyhexacosan-4-one
CID 141328013
(3R)-3-hydroxytriacontan-11-one
CID 163074404
36,47-dihydroxyhenpentacontan-4-one
CID 15693545
(5R)-5-hydroxyhentriacontane-14,16-dione
CID 162890946
25-hydroxy-33-methylpentatriacontan-6-one
CID 14825159
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
4-hydroxyheptadecan-7-one
CID 10934542
11-hydroxynonadecan-9-one
CID 100944351
6-hydroxypentacosan-8-one
CID 131751819
(10S)-10-hydroxyoctadecanoic acid
CID 91864452

Frequently Asked Questions

What is the IUPAC name of 25-hydroxyhexatetracontan-21-one?
The IUPAC name of 25-hydroxyhexatetracontan-21-one (CID 163029416) is 25-hydroxyhexatetracontan-21-one.
What is the SMILES notation for 25-hydroxyhexatetracontan-21-one?
The canonical SMILES for 25-hydroxyhexatetracontan-21-one is CCCCCCCCCCCCCCCCCCCCCC(O)CCCC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 25-hydroxyhexatetracontan-21-one?
The InChIKey is GCJNVQQJXNDESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-46(48)44-40-43-45(47)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46,48H,3-44H2,1-2H3.
What are the key properties of 25-hydroxyhexatetracontan-21-one?
25-hydroxyhexatetracontan-21-one has a molecular weight of 677.24 g/mol, XLogP of 16.34, 43 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25-hydroxyhexatetracontan-21-one is sourced from PubChem (CID 163029416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).