(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one

C9H18O3 — CID 161241021

IUPAC(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one
SMILESCC(=O)C(C)C.CC(=O)[C@H](C)O
InChIInChI=1S/C5H10O.C4H8O2/c1-4(2)5(3)6;1-3(5)4(2)6/h4H,1-3H3;3,5H,1-2H3/t;3-/m.0/s1
InChIKeyUZZRKGOIVNCADL-HVDRVSQOSA-N
MW174.24 g/mol
LogP1.19
Rot. Bonds2

About (3S)-3-hydroxybutan-2-one;3-methylbutan-2-one

(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one (PubChem CID 161241021) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (3S)-3-hydroxybutan-2-one;3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one
PubChem CID161241021
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one
SMILESCC(=O)C(C)C.CC(=O)[C@H](C)O
InChIInChI=1S/C5H10O.C4H8O2/c1-4(2)5(3)6;1-3(5)4(2)6/h4H,1-3H3;3,5H,1-2H3/t;3-/m.0/s1
InChIKeyUZZRKGOIVNCADL-HVDRVSQOSA-N
XLogP1.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

lithium;hydride;3-methylbutan-2-one
CID 173095274
bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane)
CID 158863389
(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyheptan-2-one
CID 21126247
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251
(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one
CID 89239779
2-hydroxypropanoic acid
CID 87075455
methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one
CID 159361320
hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate
CID 160856558
3-hydroxybutan-2-one;1-phenylethanone
CID 70281576
dichlorocadmium;2-hydroxypropanoic acid
CID 175553324
2-hydroxypropanoate;oxoazanium;acetate
CID 140813979
2-hydroxypropanoate;iridium(3+);acetate
CID 157323915

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxybutan-2-one;3-methylbutan-2-one?
The IUPAC name of (3S)-3-hydroxybutan-2-one;3-methylbutan-2-one (CID 161241021) is (3S)-3-hydroxybutan-2-one;3-methylbutan-2-one.
What is the SMILES notation for (3S)-3-hydroxybutan-2-one;3-methylbutan-2-one?
The canonical SMILES for (3S)-3-hydroxybutan-2-one;3-methylbutan-2-one is CC(=O)C(C)C.CC(=O)[C@H](C)O.
What is the InChIKey of (3S)-3-hydroxybutan-2-one;3-methylbutan-2-one?
The InChIKey is UZZRKGOIVNCADL-HVDRVSQOSA-N. The full InChI is InChI=1S/C5H10O.C4H8O2/c1-4(2)5(3)6;1-3(5)4(2)6/h4H,1-3H3;3,5H,1-2H3/t;3-/m.0/s1.
What are the key properties of (3S)-3-hydroxybutan-2-one;3-methylbutan-2-one?
(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one has a molecular weight of 174.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxybutan-2-one;3-methylbutan-2-one is sourced from PubChem (CID 161241021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).