2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one

C11H18O3 — CID 139754293

IUPAC2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one
SMILESCC(C)CCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H18O3/c1-8(2)5-6-9-7-10(12)14-11(3,4)13-9/h7-8H,5-6H2,1-4H3
InChIKeyAHQXBDXOYHKBQZ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.62
Rot. Bonds3

About 2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one

2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one (PubChem CID 139754293) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one
PubChem CID139754293
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one
SMILESCC(C)CCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H18O3/c1-8(2)5-6-9-7-10(12)14-11(3,4)13-9/h7-8H,5-6H2,1-4H3
InChIKeyAHQXBDXOYHKBQZ-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Placidene E
CID 11183425
4-methoxy-5-methyl-6-[(2R)-pentan-2-yl]pyran-2-one
CID 163006550
2,2-Dimethyl-6-propyl-1,3-dioxin-4-one
CID 13352900
2,2-Dimethyl-6-(3-methyl-2-oxobutyl)-1,3-dioxin-4-one
CID 11206618
6-(3,3-Dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 11264626
6-But-3-enyl-2,2-dimethyl-1,3-dioxin-4-one
CID 11506561
2,2-Dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one
CID 71533903
(2S,3R)-4-methoxy-3-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 101955745
2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
CID 134966507
2,2-dimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
CID 134966591
2,6-Dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxin-4-one
CID 15038613
2-Cyclohex-3-en-1-yl-6-methyl-1,3-dioxin-4-one
CID 15038615

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one (CID 139754293) is 2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one is CC(C)CCC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one?
The InChIKey is AHQXBDXOYHKBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)5-6-9-7-10(12)14-11(3,4)13-9/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one?
2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one has a molecular weight of 198.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one is sourced from PubChem (CID 139754293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).