4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one

C10H16O3 — CID 13868629

IUPAC4-tert-butyl-6-ethenyl-1,3-dioxan-2-one
SMILESCC(C)(C)C1CC(OC(=O)O1)C=C
InChIInChI=1S/C10H16O3/c1-5-7-6-8(10(2,3)4)13-9(11)12-7/h5,7-8H,1,6H2,2-4H3
InChIKeyJIRKIMVWUXXKBT-UHFFFAOYSA-N
MW184.23 g/mol
LogP3.10
Rot. Bonds2

About 4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one

4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one (PubChem CID 13868629) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-tert-butyl-6-ethenyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one
PubChem CID13868629
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4-tert-butyl-6-ethenyl-1,3-dioxan-2-one
SMILESCC(C)(C)C1CC(OC(=O)O1)C=C
InChIInChI=1S/C10H16O3/c1-5-7-6-8(10(2,3)4)13-9(11)12-7/h5,7-8H,1,6H2,2-4H3
InChIKeyJIRKIMVWUXXKBT-UHFFFAOYSA-N
XLogP3.10
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity215

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,5-Dimethyl-4-ethenyl-1,3-dioxan-2-one
CID 10986484
methyl [(3S)-6-methylhept-1-en-3-yl] carbonate
CID 102073386
2-Ethenyl-2,5,5-trimethyl-4-(propan-2-yl)-1,3-dioxane
CID 71328386
4,4-Dimethylhept-1-en-3-yl (3-ethenyldioxiran-3-yl) carbonate
CID 145802435
(4R,6S)-4-tert-butyl-6-ethenyl-1,3-dioxane
CID 10855928
(4R,6R)-4-ethenyl-2,2,5,5-tetramethyl-6-prop-2-ynyl-1,3-dioxane
CID 10943699
(4S,6R)-4-ethenyl-2,2,5,5-tetramethyl-6-prop-2-ynyl-1,3-dioxane
CID 10943700
(4R,6S)-4-tert-butyl-6-ethenyl-1,3-dioxan-2-one
CID 11084541
5,5-Dimethyloct-1-en-7-yn-3-yl methyl carbonate
CID 15726912
4-Tert-butyl-6-ethenyl-1,3-dioxane
CID 85290655
Methyl 6-methylhept-1-en-3-yl carbonate
CID 85796022
3-Ethenyl-6-(methoxymethoxy)-3-methylocta-1,7-diene
CID 101158332

Frequently Asked Questions

What is the IUPAC name of 4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one?
The IUPAC name of 4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one (CID 13868629) is 4-tert-butyl-6-ethenyl-1,3-dioxan-2-one.
What is the SMILES notation for 4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one?
The canonical SMILES for 4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one is CC(C)(C)C1CC(OC(=O)O1)C=C.
What is the InChIKey of 4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one?
The InChIKey is JIRKIMVWUXXKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-7-6-8(10(2,3)4)13-9(11)12-7/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one?
4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one has a molecular weight of 184.23 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one is sourced from PubChem (CID 13868629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).