2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol

C14H22O — CID 23350221

IUPAC2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol
SMILESC#CC(C)(O)C1CC(C)C(C)(C)C=C1C
InChIInChI=1S/C14H22O/c1-7-14(6,15)12-8-11(3)13(4,5)9-10(12)2/h1,9,11-12,15H,8H2,2-6H3
InChIKeyYYDFTOVTEYMGMJ-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.00
Rot. Bonds1

About 2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol

2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol (PubChem CID 23350221) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol
PubChem CID23350221
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol
SMILESC#CC(C)(O)C1CC(C)C(C)(C)C=C1C
InChIInChI=1S/C14H22O/c1-7-14(6,15)12-8-11(3)13(4,5)9-10(12)2/h1,9,11-12,15H,8H2,2-6H3
InChIKeyYYDFTOVTEYMGMJ-UHFFFAOYSA-N
XLogP3.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.00
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 2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol?
The IUPAC name of 2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol (CID 23350221) is 2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol?
The canonical SMILES for 2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol is C#CC(C)(O)C1CC(C)C(C)(C)C=C1C.
What is the InChIKey of 2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol?
The InChIKey is YYDFTOVTEYMGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-7-14(6,15)12-8-11(3)13(4,5)9-10(12)2/h1,9,11-12,15H,8H2,2-6H3.
What are the key properties of 2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol?
2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol has a molecular weight of 206.33 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4,5-tetramethylcyclohex-2-en-1-yl)but-3-yn-2-ol is sourced from PubChem (CID 23350221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).