butane-2,3-dione;pentan-2-one

C9H16O3 — CID 160941626

IUPACbutane-2,3-dione;pentan-2-one
SMILESCC(=O)C(C)=O.CCCC(C)=O
InChIInChI=1S/C5H10O.C4H6O2/c1-3-4-5(2)6;1-3(5)4(2)6/h3-4H2,1-2H3;1-2H3
InChIKeySUOUOZNWFFTNRV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.54
Rot. Bonds3

About butane-2,3-dione;pentan-2-one

butane-2,3-dione;pentan-2-one (PubChem CID 160941626) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is butane-2,3-dione;pentan-2-one.

Molecular Properties

Compound Namebutane-2,3-dione;pentan-2-one
PubChem CID160941626
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namebutane-2,3-dione;pentan-2-one
SMILESCC(=O)C(C)=O.CCCC(C)=O
InChIInChI=1S/C5H10O.C4H6O2/c1-3-4-5(2)6;1-3(5)4(2)6/h3-4H2,1-2H3;1-2H3
InChIKeySUOUOZNWFFTNRV-UHFFFAOYSA-N
XLogP1.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

palladium;pentan-2-one
CID 174766041
pentan-2-one;zinc
CID 88629307
CID 171375174
CID 171375174
CID 158726547
CID 158726547
tris(butan-2-one);tris(pentan-2-one)
CID 157203121
pentan-2-one;propanoic acid
CID 162011313
oxetane;pentan-2-one
CID 159710624
2-methylbutan-2-ol;pentan-2-one
CID 88715177
2-methylprop-2-enoic acid;pentan-2-one
CID 159816457
oxolane;pentan-2-one
CID 174917924
bromoethane;hexadecane;pentan-2-one
CID 19601871
butane-2,3-dione;butan-2-one
CID 158086231

Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;pentan-2-one?
The IUPAC name of butane-2,3-dione;pentan-2-one (CID 160941626) is butane-2,3-dione;pentan-2-one.
What is the SMILES notation for butane-2,3-dione;pentan-2-one?
The canonical SMILES for butane-2,3-dione;pentan-2-one is CC(=O)C(C)=O.CCCC(C)=O.
What is the InChIKey of butane-2,3-dione;pentan-2-one?
The InChIKey is SUOUOZNWFFTNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H6O2/c1-3-4-5(2)6;1-3(5)4(2)6/h3-4H2,1-2H3;1-2H3.
What are the key properties of butane-2,3-dione;pentan-2-one?
butane-2,3-dione;pentan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;pentan-2-one is sourced from PubChem (CID 160941626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).