methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H16O4 — CID 70143660

IUPACmethyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(C2COCO2)CC2C=CC1C2
InChIInChI=1S/C12H16O4/c1-14-11(13)12(10-6-15-7-16-10)5-8-2-3-9(12)4-8/h2-3,8-10H,4-7H2,1H3
InChIKeyWIAFWVAOELYRKP-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.11
Rot. Bonds2

About methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 70143660) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID70143660
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(C2COCO2)CC2C=CC1C2
InChIInChI=1S/C12H16O4/c1-14-11(13)12(10-6-15-7-16-10)5-8-2-3-9(12)4-8/h2-3,8-10H,4-7H2,1H3
InChIKeyWIAFWVAOELYRKP-UHFFFAOYSA-N
XLogP1.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.11
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

(1S,3'aS,4R,5R,7'aR)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
CID 122388613
(1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
CID 15884892
(1'S,3S,3aS,5'R,7R,7aR)-3a,7,7a-trimethylspiro[1,2,6,7-tetrahydroindene-3,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 132528484
Spiro[bicyclo[2.2.1]hept-5-ene-2,4'-[1,2]dioxolan]-3'-one, 5'-methyl-
CID 548732
(1S,4S,4'R,5R)-4'-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-one
CID 60201521
5'-Methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione
CID 134975386
Spiro[1,2-dioxolane-4,5'-bicyclo[2.2.1]hept-2-en]-3-one, 5-isopropyl-
CID 548697
Spiro(6-t-butyl-2-methyl-1,3-dioxan-4-one)5.2'(bicyclo[2.2.1]hept-5'-ene)
CID 548768
Spiro-2'(bicyclo[2.2.1]hept-5-ene)-5-(1,3-dioxan-4-one), 2-t-butyl-6-methyl-, (2R,6R)-
CID 548809
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
(1S,5R)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
CID 23425516

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 70143660) is methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1(C2COCO2)CC2C=CC1C2.
What is the InChIKey of methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WIAFWVAOELYRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-14-11(13)12(10-6-15-7-16-10)5-8-2-3-9(12)4-8/h2-3,8-10H,4-7H2,1H3.
What are the key properties of methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 70143660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).