ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate

C13H18O3 — CID 11322007

IUPACethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12CCC[C@H]1CCC2=O
InChIInChI=1S/C13H18O3/c1-2-16-12(15)7-9-13-8-3-4-10(13)5-6-11(13)14/h7,9-10H,2-6,8H2,1H3/b9-7+/t10-,13+/m0/s1
InChIKeyGYRVDEPISVMBNA-CQPFPPBUSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds3

About ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate

ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate (PubChem CID 11322007) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate
PubChem CID11322007
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]12CCC[C@H]1CCC2=O
InChIInChI=1S/C13H18O3/c1-2-16-12(15)7-9-13-8-3-4-10(13)5-6-11(13)14/h7,9-10H,2-6,8H2,1H3/b9-7+/t10-,13+/m0/s1
InChIKeyGYRVDEPISVMBNA-CQPFPPBUSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 15358060
ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate
CID 11064879
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate (CID 11322007) is ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate is CCOC(=O)/C=C/[C@]12CCC[C@H]1CCC2=O.
What is the InChIKey of ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate?
The InChIKey is GYRVDEPISVMBNA-CQPFPPBUSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-16-12(15)7-9-13-8-3-4-10(13)5-6-11(13)14/h7,9-10H,2-6,8H2,1H3/b9-7+/t10-,13+/m0/s1.
What are the key properties of ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate?
ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate is sourced from PubChem (CID 11322007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).