1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one

C11H18O2 — CID 115798019

IUPAC1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)C1=COCCC1
InChIInChI=1S/C11H18O2/c1-8(2)9(3)11(12)10-5-4-6-13-7-10/h7-9H,4-6H2,1-3H3
InChIKeyXUJORBCFEVLEOO-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds3

About 1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one

1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one (PubChem CID 115798019) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one
PubChem CID115798019
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)C1=COCCC1
InChIInChI=1S/C11H18O2/c1-8(2)9(3)11(12)10-5-4-6-13-7-10/h7-9H,4-6H2,1-3H3
InChIKeyXUJORBCFEVLEOO-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one
CID 11275602
3,5-Dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 13081492
2-Cyclohexyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090573
(2S,3S)-3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 101240152
1-(3,4-dihydro-2H-pyran-5-yl)-2-fluoro-2-methylpropan-1-one
CID 130562299
3,4-dihydro-2H-pyran-5-yl-(2-fluoro-1-methylcyclopropyl)methanone
CID 130855794
1-[(4aS,7aR)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-id-4-yl]ethanone;yttrium
CID 59954685
(6E)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one
CID 69659277
6-Hydroxymethylene-2-isopropyl-3-methoxy-cyclohex-2-enone
CID 69659278
4-Propan-2-yl-4,6,7,8-tetrahydrochromen-5-one
CID 90112278
3-Methyl-1-(oxan-4-yl)but-3-en-2-one
CID 103446436
(2E)-4,4-dimethyl-2-[[11-methyl-10,10-di(propan-2-yl)dodecoxy]methylidene]cyclohexan-1-one
CID 149632450

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one (CID 115798019) is 1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)C1=COCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one?
The InChIKey is XUJORBCFEVLEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)9(3)11(12)10-5-4-6-13-7-10/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one?
1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-5-yl)-2,3-dimethylbutan-1-one is sourced from PubChem (CID 115798019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).