ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate

C13H20O3 — CID 177481429

IUPACethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate
SMILESC=C(CCC1CCC2OC2C1)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-3-15-13(14)9(2)4-5-10-6-7-11-12(8-10)16-11/h10-12H,2-8H2,1H3
InChIKeyWUGMMJCOLXWFJA-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds5

About ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate

ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate (PubChem CID 177481429) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate
PubChem CID177481429
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate
SMILESC=C(CCC1CCC2OC2C1)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-3-15-13(14)9(2)4-5-10-6-7-11-12(8-10)16-11/h10-12H,2-8H2,1H3
InChIKeyWUGMMJCOLXWFJA-UHFFFAOYSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyclohexyl-2-methylidenebutanoate
CID 101255888
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate
CID 87233020
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
ethyl 5-cyclohexyl-2-methylidenepentanoate
CID 54419238
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 58654293
1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one
CID 155468875
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
CID 22630444
CID 22630444
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159462145
ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 174903324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate?
The IUPAC name of ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate (CID 177481429) is ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate.
What is the SMILES notation for ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate?
The canonical SMILES for ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate is C=C(CCC1CCC2OC2C1)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate?
The InChIKey is WUGMMJCOLXWFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-15-13(14)9(2)4-5-10-6-7-11-12(8-10)16-11/h10-12H,2-8H2,1H3.
What are the key properties of ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate?
ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate has a molecular weight of 224.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate is sourced from PubChem (CID 177481429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).