(5R)-5-hydroxyoctacosan-9-one

C28H56O2 — CID 163023015

IUPAC(5R)-5-hydroxyoctacosan-9-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)CCC[C@H](O)CCCC
InChIInChI=1S/C28H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(30)26-22-25-27(29)23-6-4-2/h27,29H,3-26H2,1-2H3/t27-/m1/s1
InChIKeyICBHPSRYUXJXST-HHHXNRCGSA-N
MW424.75 g/mol
LogP9.32
Rot. Bonds25

About (5R)-5-hydroxyoctacosan-9-one

(5R)-5-hydroxyoctacosan-9-one (PubChem CID 163023015) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is (5R)-5-hydroxyoctacosan-9-one.

Molecular Properties

Compound Name(5R)-5-hydroxyoctacosan-9-one
PubChem CID163023015
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name(5R)-5-hydroxyoctacosan-9-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)CCC[C@H](O)CCCC
InChIInChI=1S/C28H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(30)26-22-25-27(29)23-6-4-2/h27,29H,3-26H2,1-2H3/t27-/m1/s1
InChIKeyICBHPSRYUXJXST-HHHXNRCGSA-N
XLogP9.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.32
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

12-Hydroxystearic acid
CID 7789
10-Hydroxystearic Acid
CID 9561835
Methyl 12-hydroxystearate
CID 8840
Lithium hydroxystearate
CID 23668746
(S)-3-hydroxytridecan-4-one
CID 24892809
Potassium Hydroxystearate
CID 23666670
Sodium Hydroxystearate
CID 23686579
2-Hydroxyhexadecanal
CID 18987871
9-Hydroxyoctadecanoic Acid
CID 9570127
Octadecanoic acid, 9-hydroxy-, (S)-
CID 9601093
3-Hydroxytridecan-4-one
CID 53262910
10-Hydroxystearic acid, (10R)-
CID 12520

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxyoctacosan-9-one?
The IUPAC name of (5R)-5-hydroxyoctacosan-9-one (CID 163023015) is (5R)-5-hydroxyoctacosan-9-one.
What is the SMILES notation for (5R)-5-hydroxyoctacosan-9-one?
The canonical SMILES for (5R)-5-hydroxyoctacosan-9-one is CCCCCCCCCCCCCCCCCCCC(=O)CCC[C@H](O)CCCC.
What is the InChIKey of (5R)-5-hydroxyoctacosan-9-one?
The InChIKey is ICBHPSRYUXJXST-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(30)26-22-25-27(29)23-6-4-2/h27,29H,3-26H2,1-2H3/t27-/m1/s1.
What are the key properties of (5R)-5-hydroxyoctacosan-9-one?
(5R)-5-hydroxyoctacosan-9-one has a molecular weight of 424.75 g/mol, XLogP of 9.32, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxyoctacosan-9-one is sourced from PubChem (CID 163023015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).