methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate

C11H16O2 — CID 11367358

IUPACmethyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate
SMILESCOC(=O)/C(C)=C1\[C@H]2CCCC[C@@H]12
InChIInChI=1S/C11H16O2/c1-7(11(12)13-2)10-8-5-3-4-6-9(8)10/h8-9H,3-6H2,1-2H3/b10-7-/t8-,9+/m1/s1
InChIKeyAIXHNRYWEMVABD-GYDIXIQSSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds1

About methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate

methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate (PubChem CID 11367358) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate
PubChem CID11367358
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate
SMILESCOC(=O)/C(C)=C1\[C@H]2CCCC[C@@H]12
InChIInChI=1S/C11H16O2/c1-7(11(12)13-2)10-8-5-3-4-6-9(8)10/h8-9H,3-6H2,1-2H3/b10-7-/t8-,9+/m1/s1
InChIKeyAIXHNRYWEMVABD-GYDIXIQSSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate?
The IUPAC name of methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate (CID 11367358) is methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate.
What is the SMILES notation for methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate?
The canonical SMILES for methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate is COC(=O)/C(C)=C1\[C@H]2CCCC[C@@H]12.
What is the InChIKey of methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate?
The InChIKey is AIXHNRYWEMVABD-GYDIXIQSSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(11(12)13-2)10-8-5-3-4-6-9(8)10/h8-9H,3-6H2,1-2H3/b10-7-/t8-,9+/m1/s1.
What are the key properties of methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate?
methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate has a molecular weight of 180.25 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate is sourced from PubChem (CID 11367358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).