octadecan-4-one

C18H36O — CID 551672

IUPACoctadecan-4-one
SMILESCCCCCCCCCCCCCCC(=O)CCC
InChIInChI=1S/C18H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(19)16-4-2/h3-17H2,1-2H3
InChIKeyUIWQUODMCXBMLX-UHFFFAOYSA-N
MW268.48 g/mol
LogP6.45
Rot. Bonds15

About octadecan-4-one

octadecan-4-one (PubChem CID 551672) has the molecular formula C18H36O and a molecular weight of 268.48 g/mol. Its IUPAC name is octadecan-4-one.

Molecular Properties

Compound Nameoctadecan-4-one
PubChem CID551672
Molecular FormulaC18H36O
Molecular Weight268.48 g/mol
Exact Mass268.28
IUPAC Nameoctadecan-4-one
SMILESCCCCCCCCCCCCCCC(=O)CCC
InChIInChI=1S/C18H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(19)16-4-2/h3-17H2,1-2H3
InChIKeyUIWQUODMCXBMLX-UHFFFAOYSA-N
XLogP6.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.48
LogP ≤ 56.45
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

icosane-4,15-dione
CID 123287171
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
tridecane-4,10-dione
CID 158766358
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
methanamine;nonan-4-one
CID 174439685
tridecane-4,9-dione
CID 166698782
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of octadecan-4-one?
The IUPAC name of octadecan-4-one (CID 551672) is octadecan-4-one.
What is the SMILES notation for octadecan-4-one?
The canonical SMILES for octadecan-4-one is CCCCCCCCCCCCCCC(=O)CCC.
What is the InChIKey of octadecan-4-one?
The InChIKey is UIWQUODMCXBMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(19)16-4-2/h3-17H2,1-2H3.
What are the key properties of octadecan-4-one?
octadecan-4-one has a molecular weight of 268.48 g/mol, XLogP of 6.45, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-4-one is sourced from PubChem (CID 551672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).