1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione

C11H16O3 — CID 12648691

IUPAC1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione
SMILESCCC(=O)CCC(=O)C1CCC=CO1
InChIInChI=1S/C11H16O3/c1-2-9(12)6-7-10(13)11-5-3-4-8-14-11/h4,8,11H,2-3,5-7H2,1H3
InChIKeyUAUAKTNDJRJYOU-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds5

About 1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione

1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione (PubChem CID 12648691) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione
PubChem CID12648691
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione
SMILESCCC(=O)CCC(=O)C1CCC=CO1
InChIInChI=1S/C11H16O3/c1-2-9(12)6-7-10(13)11-5-3-4-8-14-11/h4,8,11H,2-3,5-7H2,1H3
InChIKeyUAUAKTNDJRJYOU-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Decylpyran-3,4-dione
CID 21397286
2-Hexylpyran-3,4-dione
CID 21397291
2-Heptylpyran-3,4-dione
CID 21397303
2-Nonylpyran-3,4-dione
CID 21397304
(11Z)-1-oxacyclododec-11-en-3-one
CID 155759290
1-Oxacyclohexadec-15-en-6-one
CID 175276744
(2R,7S)-7-hexyl-2-prop-2-enyloxepan-3-one
CID 10243300
1-(2,3-Dihydrofuran-2-yl)nonan-1-one
CID 15587435
1-Methoxynon-8-en-2-one
CID 55269183
1-Methoxydec-9-en-2-one
CID 55269905
1-Propoxynon-8-en-2-one
CID 107008196
2-Ethoxydec-9-en-3-one
CID 107008239

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione (CID 12648691) is 1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione is CCC(=O)CCC(=O)C1CCC=CO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione?
The InChIKey is UAUAKTNDJRJYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-9(12)6-7-10(13)11-5-3-4-8-14-11/h4,8,11H,2-3,5-7H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione?
1-(3,4-dihydro-2H-pyran-2-yl)hexane-1,4-dione has a molecular weight of 196.25 g/mol, XLogP of 2.01, 5 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-2-yl)hexane-1,4-dione is sourced from PubChem (CID 12648691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).