2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione

C16H18O7 — CID 118566207

IUPAC2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
SMILESCC1=C(/C=C/C=C2C(=O)OC(C)(C)OC2=O)C(=O)OC(C)(C)O1
InChIInChI=1S/C16H18O7/c1-9-10(12(17)21-15(2,3)20-9)7-6-8-11-13(18)22-16(4,5)23-14(11)19/h6-8H,1-5H3/b7-6+
InChIKeyNGHRXTLLCMJGPV-VOTSOKGWSA-N
MW322.31 g/mol
LogP1.89
Rot. Bonds2

About 2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione (PubChem CID 118566207) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
PubChem CID118566207
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
SMILESCC1=C(/C=C/C=C2C(=O)OC(C)(C)OC2=O)C(=O)OC(C)(C)O1
InChIInChI=1S/C16H18O7/c1-9-10(12(17)21-15(2,3)20-9)7-6-8-11-13(18)22-16(4,5)23-14(11)19/h6-8H,1-5H3/b7-6+
InChIKeyNGHRXTLLCMJGPV-VOTSOKGWSA-N
XLogP1.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione (CID 118566207) is 2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione is CC1=C(/C=C/C=C2C(=O)OC(C)(C)OC2=O)C(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
The InChIKey is NGHRXTLLCMJGPV-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18O7/c1-9-10(12(17)21-15(2,3)20-9)7-6-8-11-13(18)22-16(4,5)23-14(11)19/h6-8H,1-5H3/b7-6+.
What are the key properties of 2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione has a molecular weight of 322.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(E)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 118566207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).