1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate

C13H18O4 — CID 23561036

IUPAC1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESO=C(CC1CC2C=CC1C2)OCC1COCO1
InChIInChI=1S/C13H18O4/c14-13(16-7-12-6-15-8-17-12)5-11-4-9-1-2-10(11)3-9/h1-2,9-12H,3-8H2
InChIKeyWDXMBPLGZCZOIH-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.50
Rot. Bonds4

About 1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate

1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 23561036) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID23561036
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESO=C(CC1CC2C=CC1C2)OCC1COCO1
InChIInChI=1S/C13H18O4/c14-13(16-7-12-6-15-8-17-12)5-11-4-9-1-2-10(11)3-9/h1-2,9-12H,3-8H2
InChIKeyWDXMBPLGZCZOIH-UHFFFAOYSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R,6R,7S)-5-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 155522202
[5-(2,2-Dimethylpropanoyloxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59310449
5'-Methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione
CID 134975386
1-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 4,4-dimethyl-2-oxotetrahydrofuran-3-yl ester
CID 556688
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11747115
1-(Bicyclo[2.2.1]hept-5-en-2-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 91696354
5-(2-Bicyclo[2.2.1]hept-5-enyl)oxolan-2-one
CID 13158281
5-[5-(2-Bicyclo[2.2.1]hept-5-enyl)pentyl]oxolan-2-one
CID 18410367
gamma-(5-Norbornen-2-yl)methyl-gamma-butyrolactone
CID 18410368
2-Oxotetrahydrofuran-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18506483
alpha-[Acetoxy(5-norbornen-2-yl)methyl]-gamma-butyrolactone
CID 18761072
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
CID 18761073

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 23561036) is 1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate is O=C(CC1CC2C=CC1C2)OCC1COCO1.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is WDXMBPLGZCZOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c14-13(16-7-12-6-15-8-17-12)5-11-4-9-1-2-10(11)3-9/h1-2,9-12H,3-8H2.
What are the key properties of 1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 238.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-4-ylmethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 23561036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).