tetradecane-6,9-dione

C14H26O2 — CID 12672728

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

About tetradecane-6,9-dione

tetradecane-6,9-dione (PubChem CID 12672728) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is tetradecane-6,9-dione.

Molecular Properties

Compound Nametetradecane-6,9-dione
PubChem CID12672728
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nametetradecane-6,9-dione
SMILESCCCCCC(=O)CCC(=O)CCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-9-13(15)11-12-14(16)10-8-6-4-2/h3-12H2,1-2H3
InChIKeyFNRBESAVUXLPQB-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'}

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Frequently Asked Questions

What is the IUPAC name of tetradecane-6,9-dione?
The IUPAC name of tetradecane-6,9-dione (CID 12672728) is tetradecane-6,9-dione.
What is the SMILES notation for tetradecane-6,9-dione?
The canonical SMILES for tetradecane-6,9-dione is CCCCCC(=O)CCC(=O)CCCCC.
What is the InChIKey of tetradecane-6,9-dione?
The InChIKey is FNRBESAVUXLPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-7-9-13(15)11-12-14(16)10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of tetradecane-6,9-dione?
tetradecane-6,9-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-6,9-dione is sourced from PubChem (CID 12672728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).