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

C13H20O — CID 23350222

IUPAC2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol
SMILESC#CC(C)(O)C1CCC(C)(C)C=C1C
InChIInChI=1S/C13H20O/c1-6-13(5,14)11-7-8-12(3,4)9-10(11)2/h1,9,11,14H,7-8H2,2-5H3
InChIKeyBTDGRWLIVYZFDP-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.75
Rot. Bonds1

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

2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol (PubChem CID 23350222) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol
PubChem CID23350222
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol
SMILESC#CC(C)(O)C1CCC(C)(C)C=C1C
InChIInChI=1S/C13H20O/c1-6-13(5,14)11-7-8-12(3,4)9-10(11)2/h1,9,11,14H,7-8H2,2-5H3
InChIKeyBTDGRWLIVYZFDP-UHFFFAOYSA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.75
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-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol?
The IUPAC name of 2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol (CID 23350222) is 2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol?
The canonical SMILES for 2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol is C#CC(C)(O)C1CCC(C)(C)C=C1C.
What is the InChIKey of 2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol?
The InChIKey is BTDGRWLIVYZFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-6-13(5,14)11-7-8-12(3,4)9-10(11)2/h1,9,11,14H,7-8H2,2-5H3.
What are the key properties of 2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol?
2-(2,4,4-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol has a molecular weight of 192.30 g/mol, XLogP of 2.75, 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-trimethylcyclohex-2-en-1-yl)but-3-yn-2-ol is sourced from PubChem (CID 23350222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).