3-oxobutanoyl dodecanoate

C16H28O4 — CID 154312748

IUPAC3-oxobutanoyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)CC(C)=O
InChIInChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-10-11-12-15(18)20-16(19)13-14(2)17/h3-13H2,1-2H3
InChIKeyAHWOYFACEPIKAI-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.96
Rot. Bonds12

About 3-oxobutanoyl dodecanoate

3-oxobutanoyl dodecanoate (PubChem CID 154312748) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-oxobutanoyl dodecanoate.

Molecular Properties

Compound Name3-oxobutanoyl dodecanoate
PubChem CID154312748
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name3-oxobutanoyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)CC(C)=O
InChIInChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-10-11-12-15(18)20-16(19)13-14(2)17/h3-13H2,1-2H3
InChIKeyAHWOYFACEPIKAI-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

diheptanoyl propanedioate
CID 57094190
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
4-oxopentanoyl undecanoate
CID 54077760
acetic acid;octadecanoyl octadecanoate
CID 174501345
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoyl dodecanoate?
The IUPAC name of 3-oxobutanoyl dodecanoate (CID 154312748) is 3-oxobutanoyl dodecanoate.
What is the SMILES notation for 3-oxobutanoyl dodecanoate?
The canonical SMILES for 3-oxobutanoyl dodecanoate is CCCCCCCCCCCC(=O)OC(=O)CC(C)=O.
What is the InChIKey of 3-oxobutanoyl dodecanoate?
The InChIKey is AHWOYFACEPIKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-4-5-6-7-8-9-10-11-12-15(18)20-16(19)13-14(2)17/h3-13H2,1-2H3.
What are the key properties of 3-oxobutanoyl dodecanoate?
3-oxobutanoyl dodecanoate 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 3-oxobutanoyl dodecanoate is sourced from PubChem (CID 154312748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).