4-(2-oxopropyl)-4-pentylheptane-2,6-dione

C15H26O3 — CID 19106387

IUPAC4-(2-oxopropyl)-4-pentylheptane-2,6-dione
SMILESCCCCCC(CC(C)=O)(CC(C)=O)CC(C)=O
InChIInChI=1S/C15H26O3/c1-5-6-7-8-15(9-12(2)16,10-13(3)17)11-14(4)18/h5-11H2,1-4H3
InChIKeyJIWYAGACZJHCHF-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.49
Rot. Bonds10

About 4-(2-oxopropyl)-4-pentylheptane-2,6-dione

4-(2-oxopropyl)-4-pentylheptane-2,6-dione (PubChem CID 19106387) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-(2-oxopropyl)-4-pentylheptane-2,6-dione.

Molecular Properties

Compound Name4-(2-oxopropyl)-4-pentylheptane-2,6-dione
PubChem CID19106387
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name4-(2-oxopropyl)-4-pentylheptane-2,6-dione
SMILESCCCCCC(CC(C)=O)(CC(C)=O)CC(C)=O
InChIInChI=1S/C15H26O3/c1-5-6-7-8-15(9-12(2)16,10-13(3)17)11-14(4)18/h5-11H2,1-4H3
InChIKeyJIWYAGACZJHCHF-UHFFFAOYSA-N
XLogP3.49
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-methyltetradecan-2-one
CID 174972394
3,3-di(tridecyl)pentanedioic acid
CID 141126442
3,3-didodecylpentadecanethioic S-acid
CID 140992794
4,4-bis(2-oxopropyl)heptane-2,6-dione
CID 118031605
6,6-dipentylundecane
CID 19690398
6,6-dipentylpentadecane
CID 152650171
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
8-hexyl-8-pentylhexadecane
CID 521602
9,9-dioctyloctadecane
CID 19690418
10,10-dibutylicosane
CID 151498539
2,2-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopropyl)-4-pentylheptane-2,6-dione?
The IUPAC name of 4-(2-oxopropyl)-4-pentylheptane-2,6-dione (CID 19106387) is 4-(2-oxopropyl)-4-pentylheptane-2,6-dione.
What is the SMILES notation for 4-(2-oxopropyl)-4-pentylheptane-2,6-dione?
The canonical SMILES for 4-(2-oxopropyl)-4-pentylheptane-2,6-dione is CCCCCC(CC(C)=O)(CC(C)=O)CC(C)=O.
What is the InChIKey of 4-(2-oxopropyl)-4-pentylheptane-2,6-dione?
The InChIKey is JIWYAGACZJHCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-6-7-8-15(9-12(2)16,10-13(3)17)11-14(4)18/h5-11H2,1-4H3.
What are the key properties of 4-(2-oxopropyl)-4-pentylheptane-2,6-dione?
4-(2-oxopropyl)-4-pentylheptane-2,6-dione has a molecular weight of 254.37 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopropyl)-4-pentylheptane-2,6-dione is sourced from PubChem (CID 19106387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).