butan-1-ol;2-oxopropanal

C7H14O3 — CID 159639130

IUPACbutan-1-ol;2-oxopropanal
SMILESCC(=O)C=O.CCCCO
InChIInChI=1S/C4H10O.C3H4O2/c1-2-3-4-5;1-3(5)2-4/h5H,2-4H2,1H3;2H,1H3
InChIKeyMQCWOERFQGOIJX-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.55
Rot. Bonds3

About butan-1-ol;2-oxopropanal

butan-1-ol;2-oxopropanal (PubChem CID 159639130) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is butan-1-ol;2-oxopropanal.

Molecular Properties

Compound Namebutan-1-ol;2-oxopropanal
PubChem CID159639130
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Namebutan-1-ol;2-oxopropanal
SMILESCC(=O)C=O.CCCCO
InChIInChI=1S/C4H10O.C3H4O2/c1-2-3-4-5;1-3(5)2-4/h5H,2-4H2,1H3;2H,1H3
InChIKeyMQCWOERFQGOIJX-UHFFFAOYSA-N
XLogP0.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(butan-1-ol);hafnium;bis(propan-2-one)
CID 174752199
butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
CID 71309697
butan-1-ol;pentane-2,4-dione
CID 172713132
butan-1-ol;formic acid;hydrate;hydrochloride
CID 174766764
tetrakis(butan-1-ol);bis((Z)-4-oxopent-2-en-2-olate);titanium
CID 22465947
butan-1-ol;pentane-2,4-dione;zirconium
CID 157243512
bis(butan-1-ol);bis(pentane-2,4-dione);titanium
CID 160583773
butan-1-ol;hexan-2-one
CID 20532115
tetrakis(butan-1-ol);oxozirconium
CID 173370140
tetrakis(butan-1-ol);cerium
CID 87109841
tris(butan-1-ol);zirconium
CID 25200102

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;2-oxopropanal?
The IUPAC name of butan-1-ol;2-oxopropanal (CID 159639130) is butan-1-ol;2-oxopropanal.
What is the SMILES notation for butan-1-ol;2-oxopropanal?
The canonical SMILES for butan-1-ol;2-oxopropanal is CC(=O)C=O.CCCCO.
What is the InChIKey of butan-1-ol;2-oxopropanal?
The InChIKey is MQCWOERFQGOIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H4O2/c1-2-3-4-5;1-3(5)2-4/h5H,2-4H2,1H3;2H,1H3.
What are the key properties of butan-1-ol;2-oxopropanal?
butan-1-ol;2-oxopropanal has a molecular weight of 146.19 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;2-oxopropanal is sourced from PubChem (CID 159639130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).