methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H16O4 — CID 548804

IUPACmethyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=C(C(=O)OC)C1(C(=O)OC)CC2C=CC1C2
InChIInChI=1S/C13H16O4/c1-8(11(14)16-2)13(12(15)17-3)7-9-4-5-10(13)6-9/h4-5,9-10H,1,6-7H2,2-3H3
InChIKeyIWYJRLCNCPSLNS-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.47
Rot. Bonds3

About methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 548804) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID548804
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=C(C(=O)OC)C1(C(=O)OC)CC2C=CC1C2
InChIInChI=1S/C13H16O4/c1-8(11(14)16-2)13(12(15)17-3)7-9-4-5-10(13)6-9/h4-5,9-10H,1,6-7H2,2-3H3
InChIKeyIWYJRLCNCPSLNS-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

(2'S,3aR,7R,7aS)-2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one
CID 10105350
(2'S,3aR,5S,7aR)-2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-5,1'-cyclopentane]-2-one
CID 101285178
pentalenolactone D(1-)
CID 26195264
pentalenolactone E(1-)
CID 70679014
Dimethyl 1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 14563517
Dimethyl norbornenedicarb oxylate
CID 89600870
Bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic acid, 2-methyl-, diethyl ester
CID 556803
Dimethyl 2,3-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003701
methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate
CID 11322671
trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate
CID 11687934
dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate
CID 17755898
Dimethyl 1,3a,4,5,6,6a-hexahydropentalene-1,3-dicarboxylate
CID 73409291

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 548804) is methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is C=C(C(=O)OC)C1(C(=O)OC)CC2C=CC1C2.
What is the InChIKey of methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is IWYJRLCNCPSLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(11(14)16-2)13(12(15)17-3)7-9-4-5-10(13)6-9/h4-5,9-10H,1,6-7H2,2-3H3.
What are the key properties of methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 548804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).