butan-1-ol;hexan-2-one

C10H22O2 — CID 20532115

IUPACbutan-1-ol;hexan-2-one
SMILESCCCCC(C)=O.CCCCO
InChIInChI=1S/C6H12O.C4H10O/c1-3-4-5-6(2)7;1-2-3-4-5/h3-5H2,1-2H3;5H,2-4H2,1H3
InChIKeyFOJJDKAUVSCWPH-UHFFFAOYSA-N
MW174.28 g/mol
LogP2.54
Rot. Bonds5

About butan-1-ol;hexan-2-one

butan-1-ol;hexan-2-one (PubChem CID 20532115) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is butan-1-ol;hexan-2-one.

Molecular Properties

Compound Namebutan-1-ol;hexan-2-one
PubChem CID20532115
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Namebutan-1-ol;hexan-2-one
SMILESCCCCC(C)=O.CCCCO
InChIInChI=1S/C6H12O.C4H10O/c1-3-4-5-6(2)7;1-2-3-4-5/h3-5H2,1-2H3;5H,2-4H2,1H3
InChIKeyFOJJDKAUVSCWPH-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

butan-1-ol;heptan-2-one
CID 87902708
ethene;hexan-2-one
CID 88765599
hexan-2-one;molecular nitrogen
CID 174442577
butan-1-ol;4-oxopentanoic acid
CID 175236789
5-hydroxypentan-2-one
CID 162230963
ethane-1,2-diol;henicosan-2-one
CID 167612528
butan-1-ol;pentane-2,4-dione
CID 172713132
bis(butan-1-ol);hafnium;bis(propan-2-one)
CID 174752199
hexan-2-one;2-methoxyethanol
CID 158133089
bis(butan-1-ol);bis(pentane-2,4-dione);titanium
CID 160583773
butan-1-ol;pentane-2,4-dione;zirconium
CID 157243512
decan-2-one
CID 12741

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;hexan-2-one?
The IUPAC name of butan-1-ol;hexan-2-one (CID 20532115) is butan-1-ol;hexan-2-one.
What is the SMILES notation for butan-1-ol;hexan-2-one?
The canonical SMILES for butan-1-ol;hexan-2-one is CCCCC(C)=O.CCCCO.
What is the InChIKey of butan-1-ol;hexan-2-one?
The InChIKey is FOJJDKAUVSCWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C4H10O/c1-3-4-5-6(2)7;1-2-3-4-5/h3-5H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;hexan-2-one?
butan-1-ol;hexan-2-one has a molecular weight of 174.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;hexan-2-one is sourced from PubChem (CID 20532115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).