dodeca-2,4-diyn-1-ol

C12H18O — CID 11816199

IUPACdodeca-2,4-diyn-1-ol
SMILESCCCCCCCC#CC#CCO
InChIInChI=1S/C12H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-7,12H2,1H3
InChIKeyPNIYCBRYTYWDGO-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.35
Rot. Bonds5

About dodeca-2,4-diyn-1-ol

dodeca-2,4-diyn-1-ol (PubChem CID 11816199) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is dodeca-2,4-diyn-1-ol.

Molecular Properties

Compound Namedodeca-2,4-diyn-1-ol
PubChem CID11816199
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Namedodeca-2,4-diyn-1-ol
SMILESCCCCCCCC#CC#CCO
InChIInChI=1S/C12H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-7,12H2,1H3
InChIKeyPNIYCBRYTYWDGO-UHFFFAOYSA-N
XLogP2.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
undeca-3,5-diyn-1-ol
CID 15306342
hexadeca-9,11-diyn-1-ol
CID 24975633
pentacos-4-yne
CID 22223888
nonacos-4-yne
CID 22223961
hept-1-yne;nonadeca-6,8-diyne
CID 91221383
henicosa-2,4,6,8,10,12,14-heptayne
CID 176741061
henicos-8-yne
CID 22224321
dodec-2-yn-1-ol;undec-1-yne
CID 159187023
docosa-4,6-diynoic acid
CID 155657987

Frequently Asked Questions

What is the IUPAC name of dodeca-2,4-diyn-1-ol?
The IUPAC name of dodeca-2,4-diyn-1-ol (CID 11816199) is dodeca-2,4-diyn-1-ol.
What is the SMILES notation for dodeca-2,4-diyn-1-ol?
The canonical SMILES for dodeca-2,4-diyn-1-ol is CCCCCCCC#CC#CCO.
What is the InChIKey of dodeca-2,4-diyn-1-ol?
The InChIKey is PNIYCBRYTYWDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-7,12H2,1H3.
What are the key properties of dodeca-2,4-diyn-1-ol?
dodeca-2,4-diyn-1-ol has a molecular weight of 178.27 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-2,4-diyn-1-ol is sourced from PubChem (CID 11816199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).