4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal

C16H18O4 — CID 14559544

IUPAC4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal
SMILESCC1(C)OC(=O)C=C(CC(CC=O)c2ccccc2)O1
InChIInChI=1S/C16H18O4/c1-16(2)19-14(11-15(18)20-16)10-13(8-9-17)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3
InChIKeyLMUJAPBNLBSNNC-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.94
Rot. Bonds5

About 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal

4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal (PubChem CID 14559544) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal.

Molecular Properties

Compound Name4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal
PubChem CID14559544
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal
SMILESCC1(C)OC(=O)C=C(CC(CC=O)c2ccccc2)O1
InChIInChI=1S/C16H18O4/c1-16(2)19-14(11-15(18)20-16)10-13(8-9-17)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3
InChIKeyLMUJAPBNLBSNNC-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal?
The IUPAC name of 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal (CID 14559544) is 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal.
What is the SMILES notation for 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal?
The canonical SMILES for 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal is CC1(C)OC(=O)C=C(CC(CC=O)c2ccccc2)O1.
What is the InChIKey of 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal?
The InChIKey is LMUJAPBNLBSNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-16(2)19-14(11-15(18)20-16)10-13(8-9-17)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3.
What are the key properties of 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal?
4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal has a molecular weight of 274.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal is sourced from PubChem (CID 14559544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).