2-[(Z)-octadec-13-en-3-ynoxy]oxane

C23H40O2 — CID 11121614

IUPAC2-[(Z)-octadec-13-en-3-ynoxy]oxane
SMILESCCCC/C=C\CCCCCCCCC#CCCOC1CCCCO1
InChIInChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-23-20-17-19-22-25-23/h5-6,23H,2-4,7-14,17-22H2,1H3/b6-5-
InChIKeyIKDNHCGPZFTPQH-WAYWQWQTSA-N
MW348.57 g/mol
LogP6.79
Rot. Bonds14

About 2-[(Z)-octadec-13-en-3-ynoxy]oxane

2-[(Z)-octadec-13-en-3-ynoxy]oxane (PubChem CID 11121614) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 2-[(Z)-octadec-13-en-3-ynoxy]oxane.

Molecular Properties

Compound Name2-[(Z)-octadec-13-en-3-ynoxy]oxane
PubChem CID11121614
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name2-[(Z)-octadec-13-en-3-ynoxy]oxane
SMILESCCCC/C=C\CCCCCCCCC#CCCOC1CCCCO1
InChIInChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-23-20-17-19-22-25-23/h5-6,23H,2-4,7-14,17-22H2,1H3/b6-5-
InChIKeyIKDNHCGPZFTPQH-WAYWQWQTSA-N
XLogP6.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.79
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-octadec-13-en-3-ynoxy]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-octadec-13-en-3-ynoxy]oxane?
The IUPAC name of 2-[(Z)-octadec-13-en-3-ynoxy]oxane (CID 11121614) is 2-[(Z)-octadec-13-en-3-ynoxy]oxane.
What is the SMILES notation for 2-[(Z)-octadec-13-en-3-ynoxy]oxane?
The canonical SMILES for 2-[(Z)-octadec-13-en-3-ynoxy]oxane is CCCC/C=C\CCCCCCCCC#CCCOC1CCCCO1.
What is the InChIKey of 2-[(Z)-octadec-13-en-3-ynoxy]oxane?
The InChIKey is IKDNHCGPZFTPQH-WAYWQWQTSA-N. The full InChI is InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-23-20-17-19-22-25-23/h5-6,23H,2-4,7-14,17-22H2,1H3/b6-5-.
What are the key properties of 2-[(Z)-octadec-13-en-3-ynoxy]oxane?
2-[(Z)-octadec-13-en-3-ynoxy]oxane has a molecular weight of 348.57 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-13-en-3-ynoxy]oxane is sourced from PubChem (CID 11121614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).