2-hexadec-11-ynoxyoxane

C21H38O2 — CID 12603501

IUPAC2-hexadec-11-ynoxyoxane
SMILESCCCCC#CCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h21H,2-4,7-20H2,1H3
InChIKeyQXJIYZDQFVIKOD-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.23
Rot. Bonds13

About 2-hexadec-11-ynoxyoxane

2-hexadec-11-ynoxyoxane (PubChem CID 12603501) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 2-hexadec-11-ynoxyoxane.

Molecular Properties

Compound Name2-hexadec-11-ynoxyoxane
PubChem CID12603501
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name2-hexadec-11-ynoxyoxane
SMILESCCCCC#CCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h21H,2-4,7-20H2,1H3
InChIKeyQXJIYZDQFVIKOD-UHFFFAOYSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexadec-11-ynoxyoxane?
The IUPAC name of 2-hexadec-11-ynoxyoxane (CID 12603501) is 2-hexadec-11-ynoxyoxane.
What is the SMILES notation for 2-hexadec-11-ynoxyoxane?
The canonical SMILES for 2-hexadec-11-ynoxyoxane is CCCCC#CCCCCCCCCCCOC1CCCCO1.
What is the InChIKey of 2-hexadec-11-ynoxyoxane?
The InChIKey is QXJIYZDQFVIKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h21H,2-4,7-20H2,1H3.
What are the key properties of 2-hexadec-11-ynoxyoxane?
2-hexadec-11-ynoxyoxane has a molecular weight of 322.53 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadec-11-ynoxyoxane is sourced from PubChem (CID 12603501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).