dodecane-3,5,7-trione

C12H20O3 — CID 176730741

IUPACdodecane-3,5,7-trione
SMILESCCCCCC(=O)CC(=O)CC(=O)CC
InChIInChI=1S/C12H20O3/c1-3-5-6-7-11(14)9-12(15)8-10(13)4-2/h3-9H2,1-2H3
InChIKeyZWDXHICVKDXHJA-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.46
Rot. Bonds9

About dodecane-3,5,7-trione

dodecane-3,5,7-trione (PubChem CID 176730741) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is dodecane-3,5,7-trione.

Molecular Properties

Compound Namedodecane-3,5,7-trione
PubChem CID176730741
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namedodecane-3,5,7-trione
SMILESCCCCCC(=O)CC(=O)CC(=O)CC
InChIInChI=1S/C12H20O3/c1-3-5-6-7-11(14)9-12(15)8-10(13)4-2/h3-9H2,1-2H3
InChIKeyZWDXHICVKDXHJA-UHFFFAOYSA-N
XLogP2.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tetradecane-3,5-dione
CID 140998856
heptacosane-10,12-dione
CID 14235516
ethane-1,2-diol;pentadecane-6,8,10-trione
CID 174881154
N-methylmethanamine;octan-3-one
CID 174828538
decan-3-one;hydrochloride
CID 22446547
tetracosane-3,13-dione
CID 143607999
tridecane-2,6,8-trione
CID 154620495
16,18-dioxoheptacosanoic acid
CID 101056958
methyl 3,5-dioxohexadecanoate
CID 11403794
hexadecane-3,6-dione
CID 154449726
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687

Frequently Asked Questions

What is the IUPAC name of dodecane-3,5,7-trione?
The IUPAC name of dodecane-3,5,7-trione (CID 176730741) is dodecane-3,5,7-trione.
What is the SMILES notation for dodecane-3,5,7-trione?
The canonical SMILES for dodecane-3,5,7-trione is CCCCCC(=O)CC(=O)CC(=O)CC.
What is the InChIKey of dodecane-3,5,7-trione?
The InChIKey is ZWDXHICVKDXHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-6-7-11(14)9-12(15)8-10(13)4-2/h3-9H2,1-2H3.
What are the key properties of dodecane-3,5,7-trione?
dodecane-3,5,7-trione has a molecular weight of 212.29 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-3,5,7-trione is sourced from PubChem (CID 176730741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).