pentacosan-7-one

C25H50O — CID 54551687

IUPACpentacosan-7-one
SMILESCCCCCCCCCCCCCCCCCCC(=O)CCCCCC
InChIInChI=1S/C25H50O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25(26)23-21-8-6-4-2/h3-24H2,1-2H3
InChIKeyZKISAEBFBKQQID-UHFFFAOYSA-N
MW366.67 g/mol
LogP9.18
Rot. Bonds22

About pentacosan-7-one

pentacosan-7-one (PubChem CID 54551687) has the molecular formula C25H50O and a molecular weight of 366.67 g/mol. Its IUPAC name is pentacosan-7-one.

Molecular Properties

Compound Namepentacosan-7-one
PubChem CID54551687
Molecular FormulaC25H50O
Molecular Weight366.67 g/mol
Exact Mass366.39
IUPAC Namepentacosan-7-one
SMILESCCCCCCCCCCCCCCCCCCC(=O)CCCCCC
InChIInChI=1S/C25H50O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25(26)23-21-8-6-4-2/h3-24H2,1-2H3
InChIKeyZKISAEBFBKQQID-UHFFFAOYSA-N
XLogP9.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.67
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
dodecan-5-one
CID 29771
octadecan-4-one
CID 551672
ethene;tridecan-7-one
CID 159715360
icosane-4,15-dione
CID 123287171
tetracosane-3,13-dione
CID 143607999
1-hydroxyheptadecane-2,9-dione
CID 153452315

Frequently Asked Questions

What is the IUPAC name of pentacosan-7-one?
The IUPAC name of pentacosan-7-one (CID 54551687) is pentacosan-7-one.
What is the SMILES notation for pentacosan-7-one?
The canonical SMILES for pentacosan-7-one is CCCCCCCCCCCCCCCCCCC(=O)CCCCCC.
What is the InChIKey of pentacosan-7-one?
The InChIKey is ZKISAEBFBKQQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25(26)23-21-8-6-4-2/h3-24H2,1-2H3.
What are the key properties of pentacosan-7-one?
pentacosan-7-one has a molecular weight of 366.67 g/mol, XLogP of 9.18, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosan-7-one is sourced from PubChem (CID 54551687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).