icosane-4,15-dione

C20H38O2 — CID 123287171

IUPACicosane-4,15-dione
SMILESCCCCCC(=O)CCCCCCCCCCC(=O)CCC
InChIInChI=1S/C20H38O2/c1-3-5-12-16-20(22)18-14-11-9-7-6-8-10-13-17-19(21)15-4-2/h3-18H2,1-2H3
InChIKeyUKDMCKZYHJKEDM-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.41
Rot. Bonds17

About icosane-4,15-dione

icosane-4,15-dione (PubChem CID 123287171) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is icosane-4,15-dione.

Molecular Properties

Compound Nameicosane-4,15-dione
PubChem CID123287171
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameicosane-4,15-dione
SMILESCCCCCC(=O)CCCCCCCCCCC(=O)CCC
InChIInChI=1S/C20H38O2/c1-3-5-12-16-20(22)18-14-11-9-7-6-8-10-13-17-19(21)15-4-2/h3-18H2,1-2H3
InChIKeyUKDMCKZYHJKEDM-UHFFFAOYSA-N
XLogP6.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.41
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

octadecan-4-one
CID 551672
octacosan-8-one
CID 86052342
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
tridecane-4,10-dione
CID 158766358
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosan-7-one
CID 54551687
methanamine;nonan-4-one
CID 174439685
dodecan-5-one
CID 29771
tridecane-4,9-dione
CID 166698782

Frequently Asked Questions

What is the IUPAC name of icosane-4,15-dione?
The IUPAC name of icosane-4,15-dione (CID 123287171) is icosane-4,15-dione.
What is the SMILES notation for icosane-4,15-dione?
The canonical SMILES for icosane-4,15-dione is CCCCCC(=O)CCCCCCCCCCC(=O)CCC.
What is the InChIKey of icosane-4,15-dione?
The InChIKey is UKDMCKZYHJKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-5-12-16-20(22)18-14-11-9-7-6-8-10-13-17-19(21)15-4-2/h3-18H2,1-2H3.
What are the key properties of icosane-4,15-dione?
icosane-4,15-dione has a molecular weight of 310.52 g/mol, XLogP of 6.41, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosane-4,15-dione is sourced from PubChem (CID 123287171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).