2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane

C22H34O2 — CID 101312807

IUPAC2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane
SMILESCCC/C=C/CCCCCCCCc1ccccc1OCC1CO1
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16-13-14-17-22(20)24-19-21-18-23-21/h4-5,13-14,16-17,21H,2-3,6-12,15,18-19H2,1H3/b5-4+
InChIKeyAZGNLPIDDPBNPW-SNAWJCMRSA-N
MW330.51 g/mol
LogP6.09
Rot. Bonds14

About 2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane

2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane (PubChem CID 101312807) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane
PubChem CID101312807
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane
SMILESCCC/C=C/CCCCCCCCc1ccccc1OCC1CO1
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16-13-14-17-22(20)24-19-21-18-23-21/h4-5,13-14,16-17,21H,2-3,6-12,15,18-19H2,1H3/b5-4+
InChIKeyAZGNLPIDDPBNPW-SNAWJCMRSA-N
XLogP6.09
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.09
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane (CID 101312807) is 2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane is CCC/C=C/CCCCCCCCc1ccccc1OCC1CO1.
What is the InChIKey of 2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane?
The InChIKey is AZGNLPIDDPBNPW-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16-13-14-17-22(20)24-19-21-18-23-21/h4-5,13-14,16-17,21H,2-3,6-12,15,18-19H2,1H3/b5-4+.
What are the key properties of 2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane?
2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane has a molecular weight of 330.51 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101312807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).