2-heptadec-13-ynoxyoxane

C22H40O2 — CID 11099777

IUPAC2-heptadec-13-ynoxyoxane
SMILESCCCC#CCCCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-22-19-16-18-21-24-22/h22H,2-3,6-21H2,1H3
InChIKeyJXUIIORKZQAAEK-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.62
Rot. Bonds14

About 2-heptadec-13-ynoxyoxane

2-heptadec-13-ynoxyoxane (PubChem CID 11099777) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 2-heptadec-13-ynoxyoxane.

Molecular Properties

Compound Name2-heptadec-13-ynoxyoxane
PubChem CID11099777
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name2-heptadec-13-ynoxyoxane
SMILESCCCC#CCCCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-22-19-16-18-21-24-22/h22H,2-3,6-21H2,1H3
InChIKeyJXUIIORKZQAAEK-UHFFFAOYSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.62
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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Related Compounds

2-hexadeca-6,12-diynoxyoxane
CID 163386043
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996
8-(oxan-2-yloxy)oct-2-yn-1-ol
CID 20521626
2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane
CID 71479982
(2R)-2-[(Z)-tridec-9-en-5-ynoxy]oxane
CID 125486244
2-octacosoxyoxane
CID 11214102
2-(9-iodonon-8-ynoxy)oxane
CID 558907
2-hex-2-ynoxyoxane
CID 11041365
1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne
CID 161441664
2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane
CID 102157587
2-octadeca-2,5,8-triynoxyoxane
CID 11099965

Frequently Asked Questions

What is the IUPAC name of 2-heptadec-13-ynoxyoxane?
The IUPAC name of 2-heptadec-13-ynoxyoxane (CID 11099777) is 2-heptadec-13-ynoxyoxane.
What is the SMILES notation for 2-heptadec-13-ynoxyoxane?
The canonical SMILES for 2-heptadec-13-ynoxyoxane is CCCC#CCCCCCCCCCCCCOC1CCCCO1.
What is the InChIKey of 2-heptadec-13-ynoxyoxane?
The InChIKey is JXUIIORKZQAAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-22-19-16-18-21-24-22/h22H,2-3,6-21H2,1H3.
What are the key properties of 2-heptadec-13-ynoxyoxane?
2-heptadec-13-ynoxyoxane has a molecular weight of 336.56 g/mol, XLogP of 6.62, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadec-13-ynoxyoxane is sourced from PubChem (CID 11099777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).