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

C16H22O5 — CID 10613715

IUPAC5-[[2-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(CC2(C3=CCCC3)OCCO2)C(=O)OC(C)(C)O1
InChIInChI=1S/C16H22O5/c1-11-13(14(17)21-15(2,3)20-11)10-16(18-8-9-19-16)12-6-4-5-7-12/h6H,4-5,7-10H2,1-3H3
InChIKeyANCSWXVTKULHEG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.81
Rot. Bonds3

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

5-[[2-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 10613715) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[[2-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-[[2-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID10613715
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name5-[[2-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(CC2(C3=CCCC3)OCCO2)C(=O)OC(C)(C)O1
InChIInChI=1S/C16H22O5/c1-11-13(14(17)21-15(2,3)20-11)10-16(18-8-9-19-16)12-6-4-5-7-12/h6H,4-5,7-10H2,1-3H3
InChIKeyANCSWXVTKULHEG-UHFFFAOYSA-N
XLogP2.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.81
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-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-[[2-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one (CID 10613715) is 5-[[2-(cyclopenten-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-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-[[2-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one is CC1=C(CC2(C3=CCCC3)OCCO2)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-[[2-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is ANCSWXVTKULHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-11-13(14(17)21-15(2,3)20-11)10-16(18-8-9-19-16)12-6-4-5-7-12/h6H,4-5,7-10H2,1-3H3.
What are the key properties of 5-[[2-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
5-[[2-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 294.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10613715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).