tetradecane-3,5-dione

C14H26O2 — CID 140998856

IUPACtetradecane-3,5-dione
SMILESCCCCCCCCCC(=O)CC(=O)CC
InChIInChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-14(16)12-13(15)4-2/h3-12H2,1-2H3
InChIKeyHTJIUPOAUMWODI-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.07
Rot. Bonds11

About tetradecane-3,5-dione

tetradecane-3,5-dione (PubChem CID 140998856) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is tetradecane-3,5-dione.

Molecular Properties

Compound Nametetradecane-3,5-dione
PubChem CID140998856
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nametetradecane-3,5-dione
SMILESCCCCCCCCCC(=O)CC(=O)CC
InChIInChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-14(16)12-13(15)4-2/h3-12H2,1-2H3
InChIKeyHTJIUPOAUMWODI-UHFFFAOYSA-N
XLogP4.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

dodecane-3,5,7-trione
CID 176730741
heptacosane-10,12-dione
CID 14235516
tetracosane-3,13-dione
CID 143607999
decan-3-one;hydrochloride
CID 22446547
16,18-dioxoheptacosanoic acid
CID 101056958
N-methylmethanamine;octan-3-one
CID 174828538
hexadecane-3,6-dione
CID 154449726
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162

Frequently Asked Questions

What is the IUPAC name of tetradecane-3,5-dione?
The IUPAC name of tetradecane-3,5-dione (CID 140998856) is tetradecane-3,5-dione.
What is the SMILES notation for tetradecane-3,5-dione?
The canonical SMILES for tetradecane-3,5-dione is CCCCCCCCCC(=O)CC(=O)CC.
What is the InChIKey of tetradecane-3,5-dione?
The InChIKey is HTJIUPOAUMWODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-14(16)12-13(15)4-2/h3-12H2,1-2H3.
What are the key properties of tetradecane-3,5-dione?
tetradecane-3,5-dione has a molecular weight of 226.36 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecane-3,5-dione is sourced from PubChem (CID 140998856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).