4-oxopentanoyl undecanoate

C16H28O4 — CID 54077760

IUPAC4-oxopentanoyl undecanoate
SMILESCCCCCCCCCCC(=O)OC(=O)CCC(C)=O
InChIInChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-10-11-15(18)20-16(19)13-12-14(2)17/h3-13H2,1-2H3
InChIKeyMKXMKHUXYBHIDO-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.96
Rot. Bonds12

About 4-oxopentanoyl undecanoate

4-oxopentanoyl undecanoate (PubChem CID 54077760) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-oxopentanoyl undecanoate.

Molecular Properties

Compound Name4-oxopentanoyl undecanoate
PubChem CID54077760
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4-oxopentanoyl undecanoate
SMILESCCCCCCCCCCC(=O)OC(=O)CCC(C)=O
InChIInChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-10-11-15(18)20-16(19)13-12-14(2)17/h3-13H2,1-2H3
InChIKeyMKXMKHUXYBHIDO-UHFFFAOYSA-N
XLogP3.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
acetic acid;octadecanoyl octadecanoate
CID 174501345
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
3-oxobutanoyl dodecanoate
CID 154312748
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
sodium;hydride;octanoyl octadecanoate
CID 173299765

Frequently Asked Questions

What is the IUPAC name of 4-oxopentanoyl undecanoate?
The IUPAC name of 4-oxopentanoyl undecanoate (CID 54077760) is 4-oxopentanoyl undecanoate.
What is the SMILES notation for 4-oxopentanoyl undecanoate?
The canonical SMILES for 4-oxopentanoyl undecanoate is CCCCCCCCCCC(=O)OC(=O)CCC(C)=O.
What is the InChIKey of 4-oxopentanoyl undecanoate?
The InChIKey is MKXMKHUXYBHIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-10-11-15(18)20-16(19)13-12-14(2)17/h3-13H2,1-2H3.
What are the key properties of 4-oxopentanoyl undecanoate?
4-oxopentanoyl undecanoate has a molecular weight of 284.40 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentanoyl undecanoate is sourced from PubChem (CID 54077760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).