2-[(E)-heptadec-6-en-8-ynoxy]oxane

C22H38O2 — CID 11450469

IUPAC2-[(E)-heptadec-6-en-8-ynoxy]oxane
SMILESCCCCCCCCC#C/C=C/CCCCCOC1CCCCO1
InChIInChI=1S/C22H38O2/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/h11-12,22H,2-8,13-21H2,1H3/b12-11+
InChIKeyIWJYKPKCSFDMEJ-VAWYXSNFSA-N
MW334.54 g/mol
LogP6.40
Rot. Bonds13

About 2-[(E)-heptadec-6-en-8-ynoxy]oxane

2-[(E)-heptadec-6-en-8-ynoxy]oxane (PubChem CID 11450469) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 2-[(E)-heptadec-6-en-8-ynoxy]oxane.

Molecular Properties

Compound Name2-[(E)-heptadec-6-en-8-ynoxy]oxane
PubChem CID11450469
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name2-[(E)-heptadec-6-en-8-ynoxy]oxane
SMILESCCCCCCCCC#C/C=C/CCCCCOC1CCCCO1
InChIInChI=1S/C22H38O2/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/h11-12,22H,2-8,13-21H2,1H3/b12-11+
InChIKeyIWJYKPKCSFDMEJ-VAWYXSNFSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.40
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

2H-Pyran, tetrahydro-2-[(6Z)-6-nonen-2-yn-1-yloxy]-
CID 177843239
2-((8E,10E)-8,10-Dodecadien-1-yloxy)tetrahydro-2H-pyran
CID 10978415
2H-Pyran, 2-[(7E)-7-dodecen-1-yloxy]tetrahydro-
CID 6437394
(8Z,11Z)-1-(tetrahydropyran-2-yloxy)-8,11-tetradecadien-3-yne
CID 10989926
2H-Pyran, tetrahydro-2-[(9E)-9-tetradecen-1-yloxy]-
CID 6437003
5-Hexadecene, 16,16-diethoxy-, (5Z)-
CID 6438017
3-Tetradecene, 14,14-diethoxy-, (3E)-
CID 6450367
2-[(9E)-9-Dodecen-1-yloxy]tetrahydro-2H-pyran
CID 14159698
2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane
CID 11056382
2-[(9E,11Z)-hexadeca-9,11-dienoxy]oxane
CID 11759090
2-[(E)-dodec-5-en-7-ynoxy]oxane
CID 12819518
2-(Eicosa-5z,9z-dien-1-yloxy)tetrahydro-2h-pyran
CID 72205194

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-heptadec-6-en-8-ynoxy]oxane?
The IUPAC name of 2-[(E)-heptadec-6-en-8-ynoxy]oxane (CID 11450469) is 2-[(E)-heptadec-6-en-8-ynoxy]oxane.
What is the SMILES notation for 2-[(E)-heptadec-6-en-8-ynoxy]oxane?
The canonical SMILES for 2-[(E)-heptadec-6-en-8-ynoxy]oxane is CCCCCCCCC#C/C=C/CCCCCOC1CCCCO1.
What is the InChIKey of 2-[(E)-heptadec-6-en-8-ynoxy]oxane?
The InChIKey is IWJYKPKCSFDMEJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H38O2/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/h11-12,22H,2-8,13-21H2,1H3/b12-11+.
What are the key properties of 2-[(E)-heptadec-6-en-8-ynoxy]oxane?
2-[(E)-heptadec-6-en-8-ynoxy]oxane has a molecular weight of 334.54 g/mol, XLogP of 6.40, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-heptadec-6-en-8-ynoxy]oxane is sourced from PubChem (CID 11450469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).