25-hydroxyhentriacontane-14,16-dione

C31H60O3 — CID 537150

IUPAC25-hydroxyhentriacontane-14,16-dione
SMILESCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC
InChIInChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-18-22-26-30(33)28-31(34)27-23-19-16-15-17-21-25-29(32)24-20-8-6-4-2/h29,32H,3-28H2,1-2H3
InChIKeyMBWYKVFQDJGFDD-UHFFFAOYSA-N
MW480.82 g/mol
LogP9.67
Rot. Bonds28

About 25-hydroxyhentriacontane-14,16-dione

25-hydroxyhentriacontane-14,16-dione (PubChem CID 537150) has the molecular formula C31H60O3 and a molecular weight of 480.82 g/mol. Its IUPAC name is 25-hydroxyhentriacontane-14,16-dione.

Molecular Properties

Compound Name25-hydroxyhentriacontane-14,16-dione
PubChem CID537150
Molecular FormulaC31H60O3
Molecular Weight480.82 g/mol
Exact Mass480.45
IUPAC Name25-hydroxyhentriacontane-14,16-dione
SMILESCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC
InChIInChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-18-22-26-30(33)28-31(34)27-23-19-16-15-17-21-25-29(32)24-20-8-6-4-2/h29,32H,3-28H2,1-2H3
InChIKeyMBWYKVFQDJGFDD-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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Frequently Asked Questions

What is the IUPAC name of 25-hydroxyhentriacontane-14,16-dione?
The IUPAC name of 25-hydroxyhentriacontane-14,16-dione (CID 537150) is 25-hydroxyhentriacontane-14,16-dione.
What is the SMILES notation for 25-hydroxyhentriacontane-14,16-dione?
The canonical SMILES for 25-hydroxyhentriacontane-14,16-dione is CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC.
What is the InChIKey of 25-hydroxyhentriacontane-14,16-dione?
The InChIKey is MBWYKVFQDJGFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-18-22-26-30(33)28-31(34)27-23-19-16-15-17-21-25-29(32)24-20-8-6-4-2/h29,32H,3-28H2,1-2H3.
What are the key properties of 25-hydroxyhentriacontane-14,16-dione?
25-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 25-hydroxyhentriacontane-14,16-dione is sourced from PubChem (CID 537150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).