8-hydroxyhentriacontane-14,16-dione

C31H60O3 — CID 71352769

IUPAC8-hydroxyhentriacontane-14,16-dione
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC(O)CCCCCCC
InChIInChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-15-16-18-21-26-30(33)28-31(34)27-23-19-22-25-29(32)24-20-17-8-6-4-2/h29,32H,3-28H2,1-2H3
InChIKeyRQAJGXOXTHUITK-UHFFFAOYSA-N
MW480.82 g/mol
LogP9.67
Rot. Bonds28

About 8-hydroxyhentriacontane-14,16-dione

8-hydroxyhentriacontane-14,16-dione (PubChem CID 71352769) has the molecular formula C31H60O3 and a molecular weight of 480.82 g/mol. Its IUPAC name is 8-hydroxyhentriacontane-14,16-dione.

Molecular Properties

Compound Name8-hydroxyhentriacontane-14,16-dione
PubChem CID71352769
Molecular FormulaC31H60O3
Molecular Weight480.82 g/mol
Exact Mass480.45
IUPAC Name8-hydroxyhentriacontane-14,16-dione
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC(O)CCCCCCC
InChIInChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-15-16-18-21-26-30(33)28-31(34)27-23-19-22-25-29(32)24-20-17-8-6-4-2/h29,32H,3-28H2,1-2H3
InChIKeyRQAJGXOXTHUITK-UHFFFAOYSA-N
XLogP9.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

12-Hydroxystearic acid
CID 7789
10-Hydroxystearic Acid
CID 9561835
Methyl 12-hydroxystearate
CID 8840
3-Hydroxy-2-octanone
CID 6428543
1-Hydroxy-3-nonanone
CID 5362570
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

Frequently Asked Questions

What is the IUPAC name of 8-hydroxyhentriacontane-14,16-dione?
The IUPAC name of 8-hydroxyhentriacontane-14,16-dione (CID 71352769) is 8-hydroxyhentriacontane-14,16-dione.
What is the SMILES notation for 8-hydroxyhentriacontane-14,16-dione?
The canonical SMILES for 8-hydroxyhentriacontane-14,16-dione is CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC(O)CCCCCCC.
What is the InChIKey of 8-hydroxyhentriacontane-14,16-dione?
The InChIKey is RQAJGXOXTHUITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-15-16-18-21-26-30(33)28-31(34)27-23-19-22-25-29(32)24-20-17-8-6-4-2/h29,32H,3-28H2,1-2H3.
What are the key properties of 8-hydroxyhentriacontane-14,16-dione?
8-hydroxyhentriacontane-14,16-dione has a molecular weight of 480.82 g/mol, XLogP of 9.67, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxyhentriacontane-14,16-dione is sourced from PubChem (CID 71352769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).