1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one

C16H28O4 — CID 10859042

IUPAC1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C[C@H]1CO[C@H](CC(=O)C(C)(C)C)CO1
InChIInChI=1S/C16H28O4/c1-15(2,3)13(17)7-11-9-20-12(10-19-11)8-14(18)16(4,5)6/h11-12H,7-10H2,1-6H3/t11-,12+
InChIKeyQWMVMSAXOWAVCA-TXEJJXNPSA-N
MW284.40 g/mol
LogP2.78
Rot. Bonds4

About 1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one

1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one (PubChem CID 10859042) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one
PubChem CID10859042
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C[C@H]1CO[C@H](CC(=O)C(C)(C)C)CO1
InChIInChI=1S/C16H28O4/c1-15(2,3)13(17)7-11-9-20-12(10-19-11)8-14(18)16(4,5)6/h11-12H,7-10H2,1-6H3/t11-,12+
InChIKeyQWMVMSAXOWAVCA-TXEJJXNPSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one (CID 10859042) is 1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)C[C@H]1CO[C@H](CC(=O)C(C)(C)C)CO1.
What is the InChIKey of 1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one?
The InChIKey is QWMVMSAXOWAVCA-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H28O4/c1-15(2,3)13(17)7-11-9-20-12(10-19-11)8-14(18)16(4,5)6/h11-12H,7-10H2,1-6H3/t11-,12+.
What are the key properties of 1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one?
1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one has a molecular weight of 284.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 10859042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).