pentacosane-7,19-dione

C25H48O2 — CID 139254510

IUPACpentacosane-7,19-dione
SMILESCCCCCCC(=O)CCCCCCCCCCCC(=O)CCCCCC
InChIInChI=1S/C25H48O2/c1-3-5-7-16-20-24(26)22-18-14-12-10-9-11-13-15-19-23-25(27)21-17-8-6-4-2/h3-23H2,1-2H3
InChIKeyOXQCWXVVUMEXQX-UHFFFAOYSA-N
MW380.66 g/mol
LogP8.36
Rot. Bonds22

About pentacosane-7,19-dione

pentacosane-7,19-dione (PubChem CID 139254510) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is pentacosane-7,19-dione.

Molecular Properties

Compound Namepentacosane-7,19-dione
PubChem CID139254510
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Namepentacosane-7,19-dione
SMILESCCCCCCC(=O)CCCCCCCCCCCC(=O)CCCCCC
InChIInChI=1S/C25H48O2/c1-3-5-7-16-20-24(26)22-18-14-12-10-9-11-13-15-19-23-25(27)21-17-8-6-4-2/h3-23H2,1-2H3
InChIKeyOXQCWXVVUMEXQX-UHFFFAOYSA-N
XLogP8.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
dodecan-5-one
CID 29771
ethene;tridecan-7-one
CID 159715360
octadecan-4-one
CID 551672
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 pentacosane-7,19-dione?
The IUPAC name of pentacosane-7,19-dione (CID 139254510) is pentacosane-7,19-dione.
What is the SMILES notation for pentacosane-7,19-dione?
The canonical SMILES for pentacosane-7,19-dione is CCCCCCC(=O)CCCCCCCCCCCC(=O)CCCCCC.
What is the InChIKey of pentacosane-7,19-dione?
The InChIKey is OXQCWXVVUMEXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2/c1-3-5-7-16-20-24(26)22-18-14-12-10-9-11-13-15-19-23-25(27)21-17-8-6-4-2/h3-23H2,1-2H3.
What are the key properties of pentacosane-7,19-dione?
pentacosane-7,19-dione has a molecular weight of 380.66 g/mol, XLogP of 8.36, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosane-7,19-dione is sourced from PubChem (CID 139254510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).