ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate

C22H26O2 — CID 54309941

IUPACethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate
SMILESCCOC(=O)C=C(C)C=CC=C(C)c1ccc2c(c1)C1CCC2C1
InChIInChI=1S/C22H26O2/c1-4-24-22(23)12-15(2)6-5-7-16(3)17-10-11-20-18-8-9-19(13-18)21(20)14-17/h5-7,10-12,14,18-19H,4,8-9,13H2,1-3H3
InChIKeySKDYHURNASVDLI-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.52
Rot. Bonds5

About ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate

ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate (PubChem CID 54309941) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate
PubChem CID54309941
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Nameethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate
SMILESCCOC(=O)C=C(C)C=CC=C(C)c1ccc2c(c1)C1CCC2C1
InChIInChI=1S/C22H26O2/c1-4-24-22(23)12-15(2)6-5-7-16(3)17-10-11-20-18-8-9-19(13-18)21(20)14-17/h5-7,10-12,14,18-19H,4,8-9,13H2,1-3H3
InChIKeySKDYHURNASVDLI-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate?
The IUPAC name of ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate (CID 54309941) is ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate.
What is the SMILES notation for ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate?
The canonical SMILES for ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate is CCOC(=O)C=C(C)C=CC=C(C)c1ccc2c(c1)C1CCC2C1.
What is the InChIKey of ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate?
The InChIKey is SKDYHURNASVDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-4-24-22(23)12-15(2)6-5-7-16(3)17-10-11-20-18-8-9-19(13-18)21(20)14-17/h5-7,10-12,14,18-19H,4,8-9,13H2,1-3H3.
What are the key properties of ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate?
ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate has a molecular weight of 322.45 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-7-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)octa-2,4,6-trienoate is sourced from PubChem (CID 54309941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).