dodeca-6,10-dien-1-yn-3-ol

C12H18O — CID 90973974

IUPACdodeca-6,10-dien-1-yn-3-ol
SMILESC#CC(O)CCC=CCCC=CC
InChIInChI=1S/C12H18O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h2-3,5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyBDKCXRWVPLQOTJ-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.67
Rot. Bonds6

About dodeca-6,10-dien-1-yn-3-ol

dodeca-6,10-dien-1-yn-3-ol (PubChem CID 90973974) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is dodeca-6,10-dien-1-yn-3-ol.

Molecular Properties

Compound Namedodeca-6,10-dien-1-yn-3-ol
PubChem CID90973974
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Namedodeca-6,10-dien-1-yn-3-ol
SMILESC#CC(O)CCC=CCCC=CC
InChIInChI=1S/C12H18O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h2-3,5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyBDKCXRWVPLQOTJ-UHFFFAOYSA-N
XLogP2.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodeca-6,10-dien-1-yn-3-ol?
The IUPAC name of dodeca-6,10-dien-1-yn-3-ol (CID 90973974) is dodeca-6,10-dien-1-yn-3-ol.
What is the SMILES notation for dodeca-6,10-dien-1-yn-3-ol?
The canonical SMILES for dodeca-6,10-dien-1-yn-3-ol is C#CC(O)CCC=CCCC=CC.
What is the InChIKey of dodeca-6,10-dien-1-yn-3-ol?
The InChIKey is BDKCXRWVPLQOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h2-3,5,8-9,12-13H,6-7,10-11H2,1H3.
What are the key properties of dodeca-6,10-dien-1-yn-3-ol?
dodeca-6,10-dien-1-yn-3-ol has a molecular weight of 178.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-6,10-dien-1-yn-3-ol is sourced from PubChem (CID 90973974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).