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

C11H18O3 — CID 103023488

IUPAC1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)C1=COCCC1
InChIInChI=1S/C11H18O3/c1-11(2,13-3)7-10(12)9-5-4-6-14-8-9/h8H,4-7H2,1-3H3
InChIKeyCYCUNSONBSBDOE-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds4

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

1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one (PubChem CID 103023488) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one
PubChem CID103023488
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)C1=COCCC1
InChIInChI=1S/C11H18O3/c1-11(2,13-3)7-10(12)9-5-4-6-14-8-9/h8H,4-7H2,1-3H3
InChIKeyCYCUNSONBSBDOE-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
4H-Pyran-4-one, 5-acetyl-2,3-dihydro-2,2-dimethyl-
CID 15534787
(2S,3S)-3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 101240152
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
1-(3,4-dihydro-2H-pyran-5-yl)-2-fluoro-2-methylpropan-1-one
CID 130562299
1-(2,5-Diethyl-3,4-dihydropyran-2-yl)propan-2-one
CID 20314076
7-Ethoxy-7-methyl-3-methylideneoctan-4-one
CID 123429345
1-(3,4-dihydro-2H-pyran-5-yl)-2-methylprop-2-en-1-one
CID 12141344
(2S,3R)-2-cyclohexyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090574
2-(1-Ethoxypropan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one
CID 21718470

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one (CID 103023488) is 1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one is COC(C)(C)CC(=O)C1=COCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one?
The InChIKey is CYCUNSONBSBDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2,13-3)7-10(12)9-5-4-6-14-8-9/h8H,4-7H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one?
1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one has a molecular weight of 198.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-5-yl)-3-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 103023488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).