5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C13H16O4 — CID 144914519

IUPAC5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=C/C=C(\C=C)CC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H16O4/c1-5-7-9(6-2)8-10-11(14)16-13(3,4)17-12(10)15/h5-7,10H,1-2,8H2,3-4H3/b9-7+
InChIKeyIJTIGYIZEVBVOT-VQHVLOKHSA-N
MW236.27 g/mol
LogP2.13
Rot. Bonds4

About 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 144914519) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID144914519
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=C/C=C(\C=C)CC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H16O4/c1-5-7-9(6-2)8-10-11(14)16-13(3,4)17-12(10)15/h5-7,10H,1-2,8H2,3-4H3/b9-7+
InChIKeyIJTIGYIZEVBVOT-VQHVLOKHSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

5-[(5-Fluorocyclohepta-1,4,6-trien-1-yl)methyl]-2,2-dimethyl-1,3-dioxan-4-one
CID 123414118
dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate
CID 10632900
5-[(2E,7E)-4,4-dimethylnona-2,7-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 101809778
2,2-dimethyl-5-(2-methylbuta-2,3-dienyl)-5-[(2E)-penta-2,4-dienyl]-1,3-dioxane-4,6-dione
CID 101916611
dimethyl 2-[(2E)-2-methylpenta-2,4-dienyl]propanedioate
CID 101941904
Dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate
CID 102384885
ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate
CID 10402330
5-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 23834927
3,3,7,7,11-Pentamethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-quinone
CID 24977269
Dimethyl 2-(phenylmethyl)propanedioate;yttrium
CID 59952654
5-(3-Cyclopenta-1,4-dien-1-ylprop-2-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 74188185
diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate
CID 90334711

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 144914519) is 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is C=C/C=C(\C=C)CC1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IJTIGYIZEVBVOT-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H16O4/c1-5-7-9(6-2)8-10-11(14)16-13(3,4)17-12(10)15/h5-7,10H,1-2,8H2,3-4H3/b9-7+.
What are the key properties of 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 236.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-ethenylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 144914519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).