6-butyl-2,2-dimethyl-1,3-dioxin-4-one

C10H16O3 — CID 122228420

IUPAC6-butyl-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H16O3/c1-4-5-6-8-7-9(11)13-10(2,3)12-8/h7H,4-6H2,1-3H3
InChIKeyUXBBFLGRTMNAAQ-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.37
Rot. Bonds3

About 6-butyl-2,2-dimethyl-1,3-dioxin-4-one

6-butyl-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 122228420) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 6-butyl-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-butyl-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID122228420
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name6-butyl-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H16O3/c1-4-5-6-8-7-9(11)13-10(2,3)12-8/h7H,4-6H2,1-3H3
InChIKeyUXBBFLGRTMNAAQ-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-6-(2-oxopropyl)-2,4-dihydro-1,3-dioxin-4-one
CID 14638420
4-Methoxy-6-pentyl-2H-pyran-2-one
CID 13866618
tert-butyl (E)-3-methoxyhept-2-enoate
CID 102364634
6-ethyl-2,2-dimethyl-4H-1,3-dioxin-4-one
CID 10942701
2,2-Dimethyl-6-propyl-1,3-dioxin-4-one
CID 13352900
4,6-Dibutyl-2H-pyran-2-one
CID 71370948
6-But-3-enyl-2,2-dimethyl-1,3-dioxin-4-one
CID 11506561
6-Heptyl-2,2-dimethyl-4h-1,3-dioxin-4-one
CID 85939848
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
ethyl (E)-3-methoxyhept-2-enoate
CID 139263407
6-Butyl-4-methyl-5-prop-2-enylpyran-2-one
CID 164685736

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-butyl-2,2-dimethyl-1,3-dioxin-4-one (CID 122228420) is 6-butyl-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-butyl-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-butyl-2,2-dimethyl-1,3-dioxin-4-one is CCCCC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-butyl-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is UXBBFLGRTMNAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-6-8-7-9(11)13-10(2,3)12-8/h7H,4-6H2,1-3H3.
What are the key properties of 6-butyl-2,2-dimethyl-1,3-dioxin-4-one?
6-butyl-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 184.23 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 122228420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).