diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate

C14H20O4 — CID 177420023

IUPACdiethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC2CC12
InChIInChI=1S/C14H20O4/c1-4-17-12(15)14(13(16)18-5-2)7-9(3)11-6-10(11)8-14/h10-11H,3-8H2,1-2H3
InChIKeySXVWSXBTXBYXHC-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds4

About diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate

diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate (PubChem CID 177420023) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
PubChem CID177420023
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC2CC12
InChIInChI=1S/C14H20O4/c1-4-17-12(15)14(13(16)18-5-2)7-9(3)11-6-10(11)8-14/h10-11H,3-8H2,1-2H3
InChIKeySXVWSXBTXBYXHC-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 85383823
diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 154715867
diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate
CID 16751754
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate
CID 15429881
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 101390363
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
diethyl 6-methylidene-1,3,5,6a,7,9-hexahydroazuleno[4,5-c]furan-8,8-dicarboxylate
CID 102167404
diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730024
ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate
CID 79560591

Frequently Asked Questions

What is the IUPAC name of diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate?
The IUPAC name of diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate (CID 177420023) is diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate?
The canonical SMILES for diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CC2CC12.
What is the InChIKey of diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate?
The InChIKey is SXVWSXBTXBYXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-17-12(15)14(13(16)18-5-2)7-9(3)11-6-10(11)8-14/h10-11H,3-8H2,1-2H3.
What are the key properties of diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate?
diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 177420023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).