heptane-2,4,5-trione

C7H10O3 — CID 19107182

IUPACheptane-2,4,5-trione
SMILESCCC(=O)C(=O)CC(C)=O
InChIInChI=1S/C7H10O3/c1-3-6(9)7(10)4-5(2)8/h3-4H2,1-2H3
InChIKeySOSHREJUCDQQIR-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.51
Rot. Bonds4

About heptane-2,4,5-trione

heptane-2,4,5-trione (PubChem CID 19107182) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is heptane-2,4,5-trione.

Molecular Properties

Compound Nameheptane-2,4,5-trione
PubChem CID19107182
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Nameheptane-2,4,5-trione
SMILESCCC(=O)C(=O)CC(C)=O
InChIInChI=1S/C7H10O3/c1-3-6(9)7(10)4-5(2)8/h3-4H2,1-2H3
InChIKeySOSHREJUCDQQIR-UHFFFAOYSA-N
XLogP0.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7-ethoxyheptane-2,4,5-trione
CID 19107179
Lithium pentane-2,4-dione
CID 86735745
2,4-dioxopentanoic acid;gadolinium
CID 87456221
2,4-dioxopentanoic acid;palladium
CID 87130936
2,4-dioxopentanoic acid;rhodium
CID 87833287
silver 2,4-dioxopentanoate
CID 87329053
hexane-2,4-dione;platinum
CID 161447923
2,4-dioxopentanoic acid;iridium
CID 87676479
CID 159548628
CID 159548628
bis(butan-2-one);methane
CID 160665705
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280

Frequently Asked Questions

What is the IUPAC name of heptane-2,4,5-trione?
The IUPAC name of heptane-2,4,5-trione (CID 19107182) is heptane-2,4,5-trione.
What is the SMILES notation for heptane-2,4,5-trione?
The canonical SMILES for heptane-2,4,5-trione is CCC(=O)C(=O)CC(C)=O.
What is the InChIKey of heptane-2,4,5-trione?
The InChIKey is SOSHREJUCDQQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-6(9)7(10)4-5(2)8/h3-4H2,1-2H3.
What are the key properties of heptane-2,4,5-trione?
heptane-2,4,5-trione has a molecular weight of 142.15 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-2,4,5-trione is sourced from PubChem (CID 19107182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).