ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate

C17H20O2 — CID 72711564

IUPACethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@H]1C[C@H]2C[C@@H]1c1ccccc12
InChIInChI=1S/C17H20O2/c1-3-19-17(18)8-11(2)15-9-12-10-16(15)14-7-5-4-6-13(12)14/h4-8,12,15-16H,3,9-10H2,1-2H3/b11-8+/t12-,15+,16+/m0/s1
InChIKeyDWWXXMQVXOKNTG-CPLZJLKCSA-N
MW256.34 g/mol
LogP3.79
Rot. Bonds3

About ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate

ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate (PubChem CID 72711564) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate
PubChem CID72711564
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Nameethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@H]1C[C@H]2C[C@@H]1c1ccccc12
InChIInChI=1S/C17H20O2/c1-3-19-17(18)8-11(2)15-9-12-10-16(15)14-7-5-4-6-13(12)14/h4-8,12,15-16H,3,9-10H2,1-2H3/b11-8+/t12-,15+,16+/m0/s1
InChIKeyDWWXXMQVXOKNTG-CPLZJLKCSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.79
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 ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate (CID 72711564) is ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate is CCOC(=O)/C=C(\C)[C@H]1C[C@H]2C[C@@H]1c1ccccc12.
What is the InChIKey of ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate?
The InChIKey is DWWXXMQVXOKNTG-CPLZJLKCSA-N. The full InChI is InChI=1S/C17H20O2/c1-3-19-17(18)8-11(2)15-9-12-10-16(15)14-7-5-4-6-13(12)14/h4-8,12,15-16H,3,9-10H2,1-2H3/b11-8+/t12-,15+,16+/m0/s1.
What are the key properties of ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate?
ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate is sourced from PubChem (CID 72711564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).