(2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one

C11H18O2 — CID 14090579

IUPAC(2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one
SMILESCCCC[C@@H]1OC=C(C)C(=O)[C@@H]1C
InChIInChI=1S/C11H18O2/c1-4-5-6-10-9(3)11(12)8(2)7-13-10/h7,9-10H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyKPNXGLWLLLPPPT-ZJUUUORDSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds3

About (2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one

(2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one (PubChem CID 14090579) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one
PubChem CID14090579
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one
SMILESCCCC[C@@H]1OC=C(C)C(=O)[C@@H]1C
InChIInChI=1S/C11H18O2/c1-4-5-6-10-9(3)11(12)8(2)7-13-10/h7,9-10H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyKPNXGLWLLLPPPT-ZJUUUORDSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-Dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 13081492
2-Cyclohexyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090573
2-Butyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090578
(2S,3S)-3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 101240152
2-Butyl-5-methyl-2,3-dihydropyran-4-one
CID 130036444
5-Methyl-2-propan-2-yl-2,3-dihydropyran-4-one
CID 130036481
(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one
CID 135075580
(3R)-3-methyl-2-pentyl-2,3-dihydropyran-4-one
CID 135080588
2-Ethyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 74320459
2-(Isopropoxymethylene)-6-methylcyclohexanone
CID 3254994
(6E)-2-methyl-6-(propan-2-yloxymethylidene)cyclohexan-1-one
CID 5774008
1-(2,5-Dimethyl-3,4-dihydropyran-2-yl)propan-2-one
CID 20314058

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one (CID 14090579) is (2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one is CCCC[C@@H]1OC=C(C)C(=O)[C@@H]1C.
What is the InChIKey of (2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one?
The InChIKey is KPNXGLWLLLPPPT-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-10-9(3)11(12)8(2)7-13-10/h7,9-10H,4-6H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one?
(2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 14090579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).