pentane-2,4-dione;pentane-2,3,4-trione

C10H14O5 — CID 88513222

IUPACpentane-2,4-dione;pentane-2,3,4-trione
SMILESCC(=O)C(=O)C(C)=O.CC(=O)CC(C)=O
InChIInChI=1S/C5H6O3.C5H8O2/c1-3(6)5(8)4(2)7;1-4(6)3-5(2)7/h1-2H3;3H2,1-2H3
InChIKeyLJVYVBQRBMPDJL-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.29
Rot. Bonds4

About pentane-2,4-dione;pentane-2,3,4-trione

pentane-2,4-dione;pentane-2,3,4-trione (PubChem CID 88513222) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is pentane-2,4-dione;pentane-2,3,4-trione.

Molecular Properties

Compound Namepentane-2,4-dione;pentane-2,3,4-trione
PubChem CID88513222
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namepentane-2,4-dione;pentane-2,3,4-trione
SMILESCC(=O)C(=O)C(C)=O.CC(=O)CC(C)=O
InChIInChI=1S/C5H6O3.C5H8O2/c1-3(6)5(8)4(2)7;1-4(6)3-5(2)7/h1-2H3;3H2,1-2H3
InChIKeyLJVYVBQRBMPDJL-UHFFFAOYSA-N
XLogP0.29
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Lithium pentane-2,4-dione
CID 86735745
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
potassium pentane-2,4-dione
CID 19762724
barium(2+);pentane-2,4-dione
CID 23298949
CID 15855332
CID 15855332
nickel;pentane-2,4-dione
CID 158705791
silver pentane-2,4-dione
CID 21252539
CID 87579488
CID 87579488
lanthanum;pentane-2,4-dione;dihydrate
CID 158849371

Frequently Asked Questions

What is the IUPAC name of pentane-2,4-dione;pentane-2,3,4-trione?
The IUPAC name of pentane-2,4-dione;pentane-2,3,4-trione (CID 88513222) is pentane-2,4-dione;pentane-2,3,4-trione.
What is the SMILES notation for pentane-2,4-dione;pentane-2,3,4-trione?
The canonical SMILES for pentane-2,4-dione;pentane-2,3,4-trione is CC(=O)C(=O)C(C)=O.CC(=O)CC(C)=O.
What is the InChIKey of pentane-2,4-dione;pentane-2,3,4-trione?
The InChIKey is LJVYVBQRBMPDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3.C5H8O2/c1-3(6)5(8)4(2)7;1-4(6)3-5(2)7/h1-2H3;3H2,1-2H3.
What are the key properties of pentane-2,4-dione;pentane-2,3,4-trione?
pentane-2,4-dione;pentane-2,3,4-trione has a molecular weight of 214.22 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2,4-dione;pentane-2,3,4-trione is sourced from PubChem (CID 88513222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).