2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one

C12H18O3 — CID 134966507

IUPAC2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
SMILESC=C[C@@H](C)CC1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C12H18O3/c1-6-8(2)7-10-9(3)11(13)15-12(4,5)14-10/h6,8H,1,7H2,2-5H3/t8-/m1/s1
InChIKeySWTZHURDIKSAID-MRVPVSSYSA-N
MW210.27 g/mol
LogP2.78
Rot. Bonds3

About 2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one

2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one (PubChem CID 134966507) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
PubChem CID134966507
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
SMILESC=C[C@@H](C)CC1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C12H18O3/c1-6-8(2)7-10-9(3)11(13)15-12(4,5)14-10/h6,8H,1,7H2,2-5H3/t8-/m1/s1
InChIKeySWTZHURDIKSAID-MRVPVSSYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.78
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

Placidene C
CID 11481458
4-Methyl-6-isobutyl-2-pyranone
CID 6429146
4-deoxyphomapyrone C
CID 132521548
4-deoxy-11-methylphomapyrone C
CID 134148121
Marinopyrone D
CID 139585596
4-methoxy-5-methyl-6-[(E,3S)-3-methylpent-1-enyl]pyran-2-one
CID 162950997
4-methoxy-5-methyl-6-[(E,3R)-3-methylpent-1-enyl]pyran-2-one
CID 163194194
6-Butan-2-yl-4-methoxy-3-methylpyran-2-one
CID 139246823
2,2-Dimethyl-6-propyl-1,3-dioxin-4-one
CID 13352900
ethyl (2E)-3-methoxy-2-methylhepta-2,6-dienoate
CID 10512168
2,2-Dimethyl-6-(3-methyl-2-oxobutyl)-1,3-dioxin-4-one
CID 11206618
6-But-3-enyl-2,2-dimethyl-1,3-dioxin-4-one
CID 11506561

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one?
The IUPAC name of 2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one (CID 134966507) is 2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one.
What is the SMILES notation for 2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one?
The canonical SMILES for 2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one is C=C[C@@H](C)CC1=C(C)C(=O)OC(C)(C)O1.
What is the InChIKey of 2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one?
The InChIKey is SWTZHURDIKSAID-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18O3/c1-6-8(2)7-10-9(3)11(13)15-12(4,5)14-10/h6,8H,1,7H2,2-5H3/t8-/m1/s1.
What are the key properties of 2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one?
2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one is sourced from PubChem (CID 134966507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).