1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione

C10H14O4 — CID 141140439

IUPAC1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)C(C)=O
InChIInChI=1S/C10H14O4/c1-5-7-9(8(12)6(2)11)14-10(3,4)13-7/h5,7,9H,1H2,2-4H3/t7-,9-/m0/s1
InChIKeyMIXYUVFATIIBGR-CBAPKCEASA-N
MW198.22 g/mol
LogP0.85
Rot. Bonds3

About 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione

1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione (PubChem CID 141140439) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione
PubChem CID141140439
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)C(C)=O
InChIInChI=1S/C10H14O4/c1-5-7-9(8(12)6(2)11)14-10(3,4)13-7/h5,7,9H,1H2,2-4H3/t7-,9-/m0/s1
InChIKeyMIXYUVFATIIBGR-CBAPKCEASA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Vlysfroiivaenj-rnfrbkrxsa-
CID 13846565
(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 16079718
(3aR,6S,6aR)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25159137
6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 73235210
(3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 130765230
methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134860171
(s)-1-(2,2-Dimethyl-1,3-dioxolan-4-yl)pent-4-en-1-one
CID 176452963
1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanone
CID 10889535
Methyl 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11745333
1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 59753780
CID 59753789
CID 59753789
1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone
CID 68391379

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione?
The IUPAC name of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione (CID 141140439) is 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione.
What is the SMILES notation for 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione?
The canonical SMILES for 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione is C=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)C(C)=O.
What is the InChIKey of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione?
The InChIKey is MIXYUVFATIIBGR-CBAPKCEASA-N. The full InChI is InChI=1S/C10H14O4/c1-5-7-9(8(12)6(2)11)14-10(3,4)13-7/h5,7,9H,1H2,2-4H3/t7-,9-/m0/s1.
What are the key properties of 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione?
1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione has a molecular weight of 198.22 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,2-dione is sourced from PubChem (CID 141140439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).