dodec-1-yne-5,8-diol

C12H22O2 — CID 87593549

IUPACdodec-1-yne-5,8-diol
SMILESC#CCCC(O)CCC(O)CCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-11(13)9-10-12(14)8-6-4-2/h1,11-14H,4-10H2,2H3
InChIKeyQIQLDNPPGIIPNG-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.09
Rot. Bonds8

About dodec-1-yne-5,8-diol

dodec-1-yne-5,8-diol (PubChem CID 87593549) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is dodec-1-yne-5,8-diol.

Molecular Properties

Compound Namedodec-1-yne-5,8-diol
PubChem CID87593549
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namedodec-1-yne-5,8-diol
SMILESC#CCCC(O)CCC(O)CCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-11(13)9-10-12(14)8-6-4-2/h1,11-14H,4-10H2,2H3
InChIKeyQIQLDNPPGIIPNG-UHFFFAOYSA-N
XLogP2.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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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Related Compounds

CID 172776718
CID 172776718
(5S,6S)-hexadec-1-yne-5,6-diol
CID 11196120
octadecane-5,9,10,14-tetrol
CID 123917796
tritetracontan-5-ol
CID 162898528
(5S)-octadecan-5-ol
CID 98231191
icosane-5,11-diol
CID 170722582
icosane-5,10-diol
CID 170722579
octadecane-8,11-diol
CID 101412726
2-aminononan-5-ol
CID 123577589
2-sulfanylnonan-5-ol
CID 150190402
4-hydroxydodecanenitrile
CID 10488163
icosan-6-ol
CID 19931277

Frequently Asked Questions

What is the IUPAC name of dodec-1-yne-5,8-diol?
The IUPAC name of dodec-1-yne-5,8-diol (CID 87593549) is dodec-1-yne-5,8-diol.
What is the SMILES notation for dodec-1-yne-5,8-diol?
The canonical SMILES for dodec-1-yne-5,8-diol is C#CCCC(O)CCC(O)CCCC.
What is the InChIKey of dodec-1-yne-5,8-diol?
The InChIKey is QIQLDNPPGIIPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-7-11(13)9-10-12(14)8-6-4-2/h1,11-14H,4-10H2,2H3.
What are the key properties of dodec-1-yne-5,8-diol?
dodec-1-yne-5,8-diol has a molecular weight of 198.31 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-1-yne-5,8-diol is sourced from PubChem (CID 87593549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).