1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol

C13H20O2 — CID 14086308

IUPAC1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1(O)C#CC(C)O
InChIInChI=1S/C13H20O2/c1-10-6-5-8-12(3,4)13(10,15)9-7-11(2)14/h6,11,14-15H,5,8H2,1-4H3
InChIKeyOEOAFKCPKHGJAT-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.87
Rot. Bonds

About 1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol

1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol (PubChem CID 14086308) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol
PubChem CID14086308
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1(O)C#CC(C)O
InChIInChI=1S/C13H20O2/c1-10-6-5-8-12(3,4)13(10,15)9-7-11(2)14/h6,11,14-15H,5,8H2,1-4H3
InChIKeyOEOAFKCPKHGJAT-UHFFFAOYSA-N
XLogP1.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol (CID 14086308) is 1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol is CC1=CCCC(C)(C)C1(O)C#CC(C)O.
What is the InChIKey of 1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
The InChIKey is OEOAFKCPKHGJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-6-5-8-12(3,4)13(10,15)9-7-11(2)14/h6,11,14-15H,5,8H2,1-4H3.
What are the key properties of 1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol has a molecular weight of 208.30 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybut-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 14086308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).