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

C14H20O4 — CID 23561040

IUPAC1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESO=C(CCC1CC2C=CC1C2)OCC1COCO1
InChIInChI=1S/C14H20O4/c15-14(17-8-13-7-16-9-18-13)4-3-12-6-10-1-2-11(12)5-10/h1-2,10-13H,3-9H2
InChIKeyKPGQVTDYSXMVBR-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds5

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

1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (PubChem CID 23561040) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
PubChem CID23561040
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESO=C(CCC1CC2C=CC1C2)OCC1COCO1
InChIInChI=1S/C14H20O4/c15-14(17-8-13-7-16-9-18-13)4-3-12-6-10-1-2-11(12)5-10/h1-2,10-13H,3-9H2
InChIKeyKPGQVTDYSXMVBR-UHFFFAOYSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
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 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (CID 23561040) is 1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is O=C(CCC1CC2C=CC1C2)OCC1COCO1.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The InChIKey is KPGQVTDYSXMVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c15-14(17-8-13-7-16-9-18-13)4-3-12-6-10-1-2-11(12)5-10/h1-2,10-13H,3-9H2.
What are the key properties of 1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
1,3-dioxolan-4-ylmethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate has a molecular weight of 252.31 g/mol, XLogP of 1.89, 5 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 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is sourced from PubChem (CID 23561040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).