[(E)-tricos-8-en-7-yl] prop-2-enoate

C26H48O2 — CID 22066051

IUPAC[(E)-tricos-8-en-7-yl] prop-2-enoate
SMILESC=CC(=O)OC(/C=C/CCCCCCCCCCCCCC)CCCCCC
InChIInChI=1S/C26H48O2/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-24-25(28-26(27)6-3)23-21-10-8-5-2/h6,22,24-25H,3-5,7-21,23H2,1-2H3/b24-22+
InChIKeyFGXQJOANOHUFGV-ZNTNEXAZSA-N
MW392.67 g/mol
LogP8.70
Rot. Bonds21

About [(E)-tricos-8-en-7-yl] prop-2-enoate

[(E)-tricos-8-en-7-yl] prop-2-enoate (PubChem CID 22066051) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is [(E)-tricos-8-en-7-yl] prop-2-enoate.

Molecular Properties

Compound Name[(E)-tricos-8-en-7-yl] prop-2-enoate
PubChem CID22066051
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name[(E)-tricos-8-en-7-yl] prop-2-enoate
SMILESC=CC(=O)OC(/C=C/CCCCCCCCCCCCCC)CCCCCC
InChIInChI=1S/C26H48O2/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-24-25(28-26(27)6-3)23-21-10-8-5-2/h6,22,24-25H,3-5,7-21,23H2,1-2H3/b24-22+
InChIKeyFGXQJOANOHUFGV-ZNTNEXAZSA-N
XLogP8.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-tricos-8-en-7-yl] prop-2-enoate?
The IUPAC name of [(E)-tricos-8-en-7-yl] prop-2-enoate (CID 22066051) is [(E)-tricos-8-en-7-yl] prop-2-enoate.
What is the SMILES notation for [(E)-tricos-8-en-7-yl] prop-2-enoate?
The canonical SMILES for [(E)-tricos-8-en-7-yl] prop-2-enoate is C=CC(=O)OC(/C=C/CCCCCCCCCCCCCC)CCCCCC.
What is the InChIKey of [(E)-tricos-8-en-7-yl] prop-2-enoate?
The InChIKey is FGXQJOANOHUFGV-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H48O2/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-24-25(28-26(27)6-3)23-21-10-8-5-2/h6,22,24-25H,3-5,7-21,23H2,1-2H3/b24-22+.
What are the key properties of [(E)-tricos-8-en-7-yl] prop-2-enoate?
[(E)-tricos-8-en-7-yl] prop-2-enoate has a molecular weight of 392.67 g/mol, XLogP of 8.70, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-tricos-8-en-7-yl] prop-2-enoate is sourced from PubChem (CID 22066051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).