dodec-6-yne-5,8-diol

C12H22O2 — CID 87149921

IUPACdodec-6-yne-5,8-diol
SMILESCCCCC(O)C#CC(O)CCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-11(13)9-10-12(14)8-6-4-2/h11-14H,3-8H2,1-2H3
InChIKeyFANPHBQAYIFIQE-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.09
Rot. Bonds6

About dodec-6-yne-5,8-diol

dodec-6-yne-5,8-diol (PubChem CID 87149921) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is dodec-6-yne-5,8-diol.

Molecular Properties

Compound Namedodec-6-yne-5,8-diol
PubChem CID87149921
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namedodec-6-yne-5,8-diol
SMILESCCCCC(O)C#CC(O)CCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-11(13)9-10-12(14)8-6-4-2/h11-14H,3-8H2,1-2H3
InChIKeyFANPHBQAYIFIQE-UHFFFAOYSA-N
XLogP2.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodec-6-yne-5,8-diol?
The IUPAC name of dodec-6-yne-5,8-diol (CID 87149921) is dodec-6-yne-5,8-diol.
What is the SMILES notation for dodec-6-yne-5,8-diol?
The canonical SMILES for dodec-6-yne-5,8-diol is CCCCC(O)C#CC(O)CCCC.
What is the InChIKey of dodec-6-yne-5,8-diol?
The InChIKey is FANPHBQAYIFIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-7-11(13)9-10-12(14)8-6-4-2/h11-14H,3-8H2,1-2H3.
What are the key properties of dodec-6-yne-5,8-diol?
dodec-6-yne-5,8-diol has a molecular weight of 198.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-6-yne-5,8-diol is sourced from PubChem (CID 87149921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).