2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one

C17H26O5 — CID 101443926

IUPAC2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one
SMILESCCCC1=CC(OC)(OC)C(=O)C(C2OCC(C)(C)CO2)=C1
InChIInChI=1S/C17H26O5/c1-6-7-12-8-13(14(18)17(9-12,19-4)20-5)15-21-10-16(2,3)11-22-15/h8-9,15H,6-7,10-11H2,1-5H3
InChIKeyCLBWBUVNNHYGGA-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.61
Rot. Bonds5

About 2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one

2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one (PubChem CID 101443926) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one
PubChem CID101443926
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one
SMILESCCCC1=CC(OC)(OC)C(=O)C(C2OCC(C)(C)CO2)=C1
InChIInChI=1S/C17H26O5/c1-6-7-12-8-13(14(18)17(9-12,19-4)20-5)15-21-10-16(2,3)11-22-15/h8-9,15H,6-7,10-11H2,1-5H3
InChIKeyCLBWBUVNNHYGGA-UHFFFAOYSA-N
XLogP2.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one (CID 101443926) is 2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one is CCCC1=CC(OC)(OC)C(=O)C(C2OCC(C)(C)CO2)=C1.
What is the InChIKey of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one?
The InChIKey is CLBWBUVNNHYGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-6-7-12-8-13(14(18)17(9-12,19-4)20-5)15-21-10-16(2,3)11-22-15/h8-9,15H,6-7,10-11H2,1-5H3.
What are the key properties of 2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one?
2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one has a molecular weight of 310.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-1,3-dioxan-2-yl)-6,6-dimethoxy-4-propylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101443926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).