pentane;pentane-2,4-dione

C10H20O2 — CID 91463121

IUPACpentane;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CCCCC
InChIInChI=1S/C5H8O2.C5H12/c1-4(6)3-5(2)7;1-3-5-4-2/h3H2,1-2H3;3-5H2,1-2H3
InChIKeyRPESWXNJJATFAL-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.75
Rot. Bonds4

About pentane;pentane-2,4-dione

pentane;pentane-2,4-dione (PubChem CID 91463121) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is pentane;pentane-2,4-dione.

Molecular Properties

Compound Namepentane;pentane-2,4-dione
PubChem CID91463121
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namepentane;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CCCCC
InChIInChI=1S/C5H8O2.C5H12/c1-4(6)3-5(2)7;1-3-5-4-2/h3H2,1-2H3;3-5H2,1-2H3
InChIKeyRPESWXNJJATFAL-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butan-1-ol;pentane-2,4-dione
CID 172713132
bis(butan-1-ol);bis(pentane-2,4-dione);titanium
CID 160583773
butan-1-ol;pentane-2,4-dione;zirconium
CID 157243512
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
silver pentane-2,4-dione
CID 21252539

Frequently Asked Questions

What is the IUPAC name of pentane;pentane-2,4-dione?
The IUPAC name of pentane;pentane-2,4-dione (CID 91463121) is pentane;pentane-2,4-dione.
What is the SMILES notation for pentane;pentane-2,4-dione?
The canonical SMILES for pentane;pentane-2,4-dione is CC(=O)CC(C)=O.CCCCC.
What is the InChIKey of pentane;pentane-2,4-dione?
The InChIKey is RPESWXNJJATFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C5H12/c1-4(6)3-5(2)7;1-3-5-4-2/h3H2,1-2H3;3-5H2,1-2H3.
What are the key properties of pentane;pentane-2,4-dione?
pentane;pentane-2,4-dione has a molecular weight of 172.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;pentane-2,4-dione is sourced from PubChem (CID 91463121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).