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

C12H18O4 — CID 11264626

IUPAC6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CC(=O)C(C)(C)C)O1
InChIInChI=1S/C12H18O4/c1-11(2,3)9(13)6-8-7-10(14)16-12(4,5)15-8/h7H,6H2,1-5H3
InChIKeyQBCKYXRBYNGJSW-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.19
Rot. Bonds2

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

6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 11264626) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID11264626
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CC(=O)C(C)(C)C)O1
InChIInChI=1S/C12H18O4/c1-11(2,3)9(13)6-8-7-10(14)16-12(4,5)15-8/h7H,6H2,1-5H3
InChIKeyQBCKYXRBYNGJSW-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-6-(2-oxopropyl)-2,4-dihydro-1,3-dioxin-4-one
CID 14638420
2,2-Dimethyl-6-(3-methyl-2-oxobutyl)-1,3-dioxin-4-one
CID 11206618
2,2-Dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one
CID 71533903
2,2-Dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one
CID 134846449
Butyl 3-methoxy-4,4-dimethyl-5-oxohept-2-enoate
CID 53876182
Tert-butyl 3-methoxy-4,4-dimethyl-5-oxohept-2-enoate
CID 54202662
ethyl (Z)-3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate
CID 59059204
6-(2-Cyclopropyl-2-oxoethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 59756036
Ethyl 3-(deuteriomethoxy)-4,4-dimethyl-5-oxohept-2-enoate
CID 90826418
2,2-Dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one
CID 139754293
2,2-Dimethyl-6-(2-oxopentyl)-1,3-dioxin-4-one
CID 156810655
2,2-Dimethyl-6-(2-oxohex-5-enyl)-1,3-dioxin-4-one
CID 176648667

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 11264626) is 6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(CC(=O)C(C)(C)C)O1.
What is the InChIKey of 6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is QBCKYXRBYNGJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2,3)9(13)6-8-7-10(14)16-12(4,5)15-8/h7H,6H2,1-5H3.
What are the key properties of 6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one?
6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 226.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 11264626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).