3-propyltridecane-2,4-dione

C16H30O2 — CID 24821904

IUPAC3-propyltridecane-2,4-dione
SMILESCCCCCCCCCC(=O)C(CCC)C(C)=O
InChIInChI=1S/C16H30O2/c1-4-6-7-8-9-10-11-13-16(18)15(12-5-2)14(3)17/h15H,4-13H2,1-3H3
InChIKeyCZKHDMGXBLCDCP-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.70
Rot. Bonds12

About 3-propyltridecane-2,4-dione

3-propyltridecane-2,4-dione (PubChem CID 24821904) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 3-propyltridecane-2,4-dione.

Molecular Properties

Compound Name3-propyltridecane-2,4-dione
PubChem CID24821904
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name3-propyltridecane-2,4-dione
SMILESCCCCCCCCCC(=O)C(CCC)C(C)=O
InChIInChI=1S/C16H30O2/c1-4-6-7-8-9-10-11-13-16(18)15(12-5-2)14(3)17/h15H,4-13H2,1-3H3
InChIKeyCZKHDMGXBLCDCP-UHFFFAOYSA-N
XLogP4.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.70
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

11-propylhenicosane-10,12-dione
CID 57313364
17-butyltritriacontane-16,18-dione
CID 173360243
13-pentadecylheptacosane-12,14-dione
CID 141100144
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334
2-ethyl-3-oxoicosanoic acid
CID 57213641
5-methyltridecane-2,6-dione
CID 13130352
trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
CID 175524922
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
(3S)-3-methylnonane-2,4-dione
CID 76962575

Frequently Asked Questions

What is the IUPAC name of 3-propyltridecane-2,4-dione?
The IUPAC name of 3-propyltridecane-2,4-dione (CID 24821904) is 3-propyltridecane-2,4-dione.
What is the SMILES notation for 3-propyltridecane-2,4-dione?
The canonical SMILES for 3-propyltridecane-2,4-dione is CCCCCCCCCC(=O)C(CCC)C(C)=O.
What is the InChIKey of 3-propyltridecane-2,4-dione?
The InChIKey is CZKHDMGXBLCDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-6-7-8-9-10-11-13-16(18)15(12-5-2)14(3)17/h15H,4-13H2,1-3H3.
What are the key properties of 3-propyltridecane-2,4-dione?
3-propyltridecane-2,4-dione has a molecular weight of 254.41 g/mol, XLogP of 4.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyltridecane-2,4-dione is sourced from PubChem (CID 24821904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).