3-methylbutan-2-one;3-methylpentan-2-one

C11H22O2 — CID 159429251

IUPAC3-methylbutan-2-one;3-methylpentan-2-one
SMILESCC(=O)C(C)C.CCC(C)C(C)=O
InChIInChI=1S/C6H12O.C5H10O/c1-4-5(2)6(3)7;1-4(2)5(3)6/h5H,4H2,1-3H3;4H,1-3H3
InChIKeyLQTUAUPWKNTXNG-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.85
Rot. Bonds3

About 3-methylbutan-2-one;3-methylpentan-2-one

3-methylbutan-2-one;3-methylpentan-2-one (PubChem CID 159429251) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 3-methylbutan-2-one;3-methylpentan-2-one.

Molecular Properties

Compound Name3-methylbutan-2-one;3-methylpentan-2-one
PubChem CID159429251
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name3-methylbutan-2-one;3-methylpentan-2-one
SMILESCC(=O)C(C)C.CCC(C)C(C)=O
InChIInChI=1S/C6H12O.C5H10O/c1-4-5(2)6(3)7;1-4(2)5(3)6/h5H,4H2,1-3H3;4H,1-3H3
InChIKeyLQTUAUPWKNTXNG-UHFFFAOYSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5,7,9-tetramethylundecane-2,6,10-trione
CID 150395094
lithium;hydride;3-methylbutan-2-one
CID 173095274
5-(butan-2-ylamino)-3-methylpentan-2-one
CID 118155118
(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one
CID 161241021
(Z)-6-hydroxy-3,5,7-trimethyloct-5-en-4-one
CID 167210415
3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
N-acetyl-2-methylbutanamide
CID 59565834
(5S)-5-methylheptane-2,4-dione
CID 59270261
2-methylbutanoate
CID 91073357
iron;2-methylbutanoic acid
CID 175205801
methane;(2S)-2-methylbutanoic acid
CID 159302978

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-one;3-methylpentan-2-one?
The IUPAC name of 3-methylbutan-2-one;3-methylpentan-2-one (CID 159429251) is 3-methylbutan-2-one;3-methylpentan-2-one.
What is the SMILES notation for 3-methylbutan-2-one;3-methylpentan-2-one?
The canonical SMILES for 3-methylbutan-2-one;3-methylpentan-2-one is CC(=O)C(C)C.CCC(C)C(C)=O.
What is the InChIKey of 3-methylbutan-2-one;3-methylpentan-2-one?
The InChIKey is LQTUAUPWKNTXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C5H10O/c1-4-5(2)6(3)7;1-4(2)5(3)6/h5H,4H2,1-3H3;4H,1-3H3.
What are the key properties of 3-methylbutan-2-one;3-methylpentan-2-one?
3-methylbutan-2-one;3-methylpentan-2-one has a molecular weight of 186.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-one;3-methylpentan-2-one is sourced from PubChem (CID 159429251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).