2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione

C12H16O5 — CID 123971368

IUPAC2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione
SMILESC=CCC(C)C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H16O5/c1-5-6-7(2)9(13)8-10(14)16-12(3,4)17-11(8)15/h5,7-8H,1,6H2,2-4H3
InChIKeyCINHDMQOIIKCLX-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.22
Rot. Bonds4

About 2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione (PubChem CID 123971368) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione
PubChem CID123971368
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione
SMILESC=CCC(C)C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H16O5/c1-5-6-7(2)9(13)8-10(14)16-12(3,4)17-11(8)15/h5,7-8H,1,6H2,2-4H3
InChIKeyCINHDMQOIIKCLX-UHFFFAOYSA-N
XLogP1.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 170362255
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoic acid
CID 59875758
3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
CID 142275191
5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57444524
(3R)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 175180727
prop-2-enyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)thiomorpholine-4-carboxylate
CID 15117279
2-methyl-N,N-di(propan-2-yl)pent-4-enamide
CID 13197575
5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10997358
6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11402205
[1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-iodo-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 69403829
4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde
CID 59067231
butyl (2S)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 70252791

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione (CID 123971368) is 2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione is C=CCC(C)C(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione?
The InChIKey is CINHDMQOIIKCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-5-6-7(2)9(13)8-10(14)16-12(3,4)17-11(8)15/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione has a molecular weight of 240.25 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 123971368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).