2,2-dihydroxyhexacosan-4-one

C26H52O3 — CID 141351870

IUPAC2,2-dihydroxyhexacosan-4-one
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(C)(O)O
InChIInChI=1S/C26H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(2,28)29/h28-29H,3-24H2,1-2H3
InChIKeyISGZMERLOGXCNQ-UHFFFAOYSA-N
MW412.70 g/mol
LogP7.86
Rot. Bonds23

About 2,2-dihydroxyhexacosan-4-one

2,2-dihydroxyhexacosan-4-one (PubChem CID 141351870) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is 2,2-dihydroxyhexacosan-4-one.

Molecular Properties

Compound Name2,2-dihydroxyhexacosan-4-one
PubChem CID141351870
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Name2,2-dihydroxyhexacosan-4-one
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(C)(O)O
InChIInChI=1S/C26H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(2,28)29/h28-29H,3-24H2,1-2H3
InChIKeyISGZMERLOGXCNQ-UHFFFAOYSA-N
XLogP7.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoroundecan-3-one
CID 62620056
1,1,1-trifluorotridecan-3-one
CID 14914275
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
(2-methyl-4-oxopentadecan-2-yl) formate
CID 54161146
11,11,12-trimethyldocosane-9,13-dione
CID 57071037
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyhexacosan-4-one?
The IUPAC name of 2,2-dihydroxyhexacosan-4-one (CID 141351870) is 2,2-dihydroxyhexacosan-4-one.
What is the SMILES notation for 2,2-dihydroxyhexacosan-4-one?
The canonical SMILES for 2,2-dihydroxyhexacosan-4-one is CCCCCCCCCCCCCCCCCCCCCCC(=O)CC(C)(O)O.
What is the InChIKey of 2,2-dihydroxyhexacosan-4-one?
The InChIKey is ISGZMERLOGXCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(2,28)29/h28-29H,3-24H2,1-2H3.
What are the key properties of 2,2-dihydroxyhexacosan-4-one?
2,2-dihydroxyhexacosan-4-one has a molecular weight of 412.70 g/mol, XLogP of 7.86, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyhexacosan-4-one is sourced from PubChem (CID 141351870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).