5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one

C17H24O5 — CID 102241990

IUPAC5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(CC2(C3=CCCCC3)OCCO2)C(=O)OC(C)(C)O1
InChIInChI=1S/C17H24O5/c1-12-14(15(18)22-16(2,3)21-12)11-17(19-9-10-20-17)13-7-5-4-6-8-13/h7H,4-6,8-11H2,1-3H3
InChIKeyMKZMLQHXZPYFLQ-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.20
Rot. Bonds3

About 5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one

5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 102241990) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID102241990
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(CC2(C3=CCCCC3)OCCO2)C(=O)OC(C)(C)O1
InChIInChI=1S/C17H24O5/c1-12-14(15(18)22-16(2,3)21-12)11-17(19-9-10-20-17)13-7-5-4-6-8-13/h7H,4-6,8-11H2,1-3H3
InChIKeyMKZMLQHXZPYFLQ-UHFFFAOYSA-N
XLogP3.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one (CID 102241990) is 5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one is CC1=C(CC2(C3=CCCCC3)OCCO2)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is MKZMLQHXZPYFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-12-14(15(18)22-16(2,3)21-12)11-17(19-9-10-20-17)13-7-5-4-6-8-13/h7H,4-6,8-11H2,1-3H3.
What are the key properties of 5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 308.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 102241990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).