ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate

C11H16O2 — CID 59093977

IUPACethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H]2CC[C@H]2C1
InChIInChI=1S/C11H16O2/c1-2-13-11(12)7-8-5-9-3-4-10(9)6-8/h7,9-10H,2-6H2,1H3/b8-7-/t9-,10+/m0/s1
InChIKeyGQIWNASFZGOAHS-ZTXJHGQBSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds2

About ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate

ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate (PubChem CID 59093977) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
PubChem CID59093977
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H]2CC[C@H]2C1
InChIInChI=1S/C11H16O2/c1-2-13-11(12)7-8-5-9-3-4-10(9)6-8/h7,9-10H,2-6H2,1H3/b8-7-/t9-,10+/m0/s1
InChIKeyGQIWNASFZGOAHS-ZTXJHGQBSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

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ethane;ethyl 2-(4-acetamidocyclohexylidene)acetate
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CID 123997047

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate?
The IUPAC name of ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate (CID 59093977) is ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate.
What is the SMILES notation for ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate?
The canonical SMILES for ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate is CCOC(=O)/C=C1\C[C@H]2CC[C@H]2C1.
What is the InChIKey of ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate?
The InChIKey is GQIWNASFZGOAHS-ZTXJHGQBSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-13-11(12)7-8-5-9-3-4-10(9)6-8/h7,9-10H,2-6H2,1H3/b8-7-/t9-,10+/m0/s1.
What are the key properties of ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate?
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate has a molecular weight of 180.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate is sourced from PubChem (CID 59093977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).