2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione

C11H16O4 — CID 14089278

IUPAC2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione
SMILESC=CCCCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H16O4/c1-4-5-6-7-8-9(12)14-11(2,3)15-10(8)13/h4,8H,1,5-7H2,2-3H3
InChIKeyAFHUWCRYLHLCGU-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.79
Rot. Bonds4

About 2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione

2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione (PubChem CID 14089278) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione
PubChem CID14089278
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione
SMILESC=CCCCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H16O4/c1-4-5-6-7-8-9(12)14-11(2,3)15-10(8)13/h4,8H,1,5-7H2,2-3H3
InChIKeyAFHUWCRYLHLCGU-UHFFFAOYSA-N
XLogP1.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-pent-4-enylpropanedioate
CID 361718
Dimethyl 2-pent-4-enylpropanedioate
CID 13356533
5,7-Dioxaspiro[2.5]octane-4,8-dione, 1-ethenyl-6,6-dimethyl-
CID 10750377
1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(2-propenyl)-
CID 11229170
Methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate
CID 14913185
5-Hexa-4,5-dienyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 85701758
Dipropan-2-yl 2-pent-4-enylpropanedioate
CID 101499404
2,2-Dimethyl-5-(3-oxobutyl)-5-prop-2-enyl-1,3-dioxane-4,6-dione
CID 101772908
Dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate
CID 139250909
5-Cyclopent-2-en-1-yl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 72789723
5-Pentyl-2,2-bis(prop-2-enyl)-1,3-dioxane-4,6-dione
CID 67745609
5-Dec-4-enoyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 91318791

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione (CID 14089278) is 2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione is C=CCCCC1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione?
The InChIKey is AFHUWCRYLHLCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-5-6-7-8-9(12)14-11(2,3)15-10(8)13/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione has a molecular weight of 212.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-pent-4-enyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14089278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).