[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate

C16H24O4 — CID 22281036

IUPAC[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate
SMILESCC(=O)OC(CCC1OCCCO1)C1CC2C=CC1C2
InChIInChI=1S/C16H24O4/c1-11(17)20-15(5-6-16-18-7-2-8-19-16)14-10-12-3-4-13(14)9-12/h3-4,12-16H,2,5-10H2,1H3
InChIKeyXOQHPWPWJIVIJA-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.67
Rot. Bonds5

About [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate

[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate (PubChem CID 22281036) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate
PubChem CID22281036
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate
SMILESCC(=O)OC(CCC1OCCCO1)C1CC2C=CC1C2
InChIInChI=1S/C16H24O4/c1-11(17)20-15(5-6-16-18-7-2-8-19-16)14-10-12-3-4-13(14)9-12/h3-4,12-16H,2,5-10H2,1H3
InChIKeyXOQHPWPWJIVIJA-UHFFFAOYSA-N
XLogP2.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate?
The IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate (CID 22281036) is [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate is CC(=O)OC(CCC1OCCCO1)C1CC2C=CC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate?
The InChIKey is XOQHPWPWJIVIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-11(17)20-15(5-6-16-18-7-2-8-19-16)14-10-12-3-4-13(14)9-12/h3-4,12-16H,2,5-10H2,1H3.
What are the key properties of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate?
[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate has a molecular weight of 280.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(1,3-dioxan-2-yl)propyl] acetate is sourced from PubChem (CID 22281036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).