butan-1-ol;pentane-2,4-dione

C9H18O3 — CID 172713132

IUPACbutan-1-ol;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CCCCO
InChIInChI=1S/C5H8O2.C4H10O/c1-4(6)3-5(2)7;1-2-3-4-5/h3H2,1-2H3;5H,2-4H2,1H3
InChIKeyFMVYZDRVKZGNGN-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.33
Rot. Bonds4

About butan-1-ol;pentane-2,4-dione

butan-1-ol;pentane-2,4-dione (PubChem CID 172713132) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is butan-1-ol;pentane-2,4-dione.

Molecular Properties

Compound Namebutan-1-ol;pentane-2,4-dione
PubChem CID172713132
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namebutan-1-ol;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CCCCO
InChIInChI=1S/C5H8O2.C4H10O/c1-4(6)3-5(2)7;1-2-3-4-5/h3H2,1-2H3;5H,2-4H2,1H3
InChIKeyFMVYZDRVKZGNGN-UHFFFAOYSA-N
XLogP1.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(butan-1-ol);bis(pentane-2,4-dione);titanium
CID 160583773
butan-1-ol;pentane-2,4-dione;zirconium
CID 157243512
pentane;pentane-2,4-dione
CID 91463121
bis(butan-1-ol);hafnium;bis(propan-2-one)
CID 174752199
alumane;butan-1-ol;methyl 3-oxobutanoate
CID 174784278
butan-1-ol;2,4-dioxopentanoic acid;zirconium
CID 174576253
butan-1-ol;hexan-2-one
CID 20532115
butan-1-ol;heptan-2-one
CID 87902708
(1,2,3,4-13C4)butan-1-ol
CID 71309697
butan-1-ol
CID 20532113
butan-1-ol;propanedioic acid
CID 174602760
butan-1-ol;2-oxopropanal
CID 159639130

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;pentane-2,4-dione?
The IUPAC name of butan-1-ol;pentane-2,4-dione (CID 172713132) is butan-1-ol;pentane-2,4-dione.
What is the SMILES notation for butan-1-ol;pentane-2,4-dione?
The canonical SMILES for butan-1-ol;pentane-2,4-dione is CC(=O)CC(C)=O.CCCCO.
What is the InChIKey of butan-1-ol;pentane-2,4-dione?
The InChIKey is FMVYZDRVKZGNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H10O/c1-4(6)3-5(2)7;1-2-3-4-5/h3H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;pentane-2,4-dione?
butan-1-ol;pentane-2,4-dione has a molecular weight of 174.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;pentane-2,4-dione is sourced from PubChem (CID 172713132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).