1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol

C12H18O — CID 103277637

IUPAC1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol
SMILESC#CCC(O)C1CC(C)=CC(C)C1
InChIInChI=1S/C12H18O/c1-4-5-12(13)11-7-9(2)6-10(3)8-11/h1,6,9,11-13H,5,7-8H2,2-3H3
InChIKeyUIAFONSYNCEQSR-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.36
Rot. Bonds2

About 1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol

1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol (PubChem CID 103277637) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol
PubChem CID103277637
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol
SMILESC#CCC(O)C1CC(C)=CC(C)C1
InChIInChI=1S/C12H18O/c1-4-5-12(13)11-7-9(2)6-10(3)8-11/h1,6,9,11-13H,5,7-8H2,2-3H3
InChIKeyUIAFONSYNCEQSR-UHFFFAOYSA-N
XLogP2.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol?
The IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol (CID 103277637) is 1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol.
What is the SMILES notation for 1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol?
The canonical SMILES for 1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol is C#CCC(O)C1CC(C)=CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol?
The InChIKey is UIAFONSYNCEQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-4-5-12(13)11-7-9(2)6-10(3)8-11/h1,6,9,11-13H,5,7-8H2,2-3H3.
What are the key properties of 1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol?
1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol has a molecular weight of 178.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohex-3-en-1-yl)but-3-yn-1-ol is sourced from PubChem (CID 103277637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).