1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol

C13H18O — CID 23338079

IUPAC1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol
SMILESCC#CC(O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h6,8,11,14H,9H2,1-4H3
InChIKeySAGRALUONZECCV-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.67
Rot. Bonds1

About 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol

1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol (PubChem CID 23338079) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol.

Molecular Properties

Compound Name1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol
PubChem CID23338079
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol
SMILESCC#CC(O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h6,8,11,14H,9H2,1-4H3
InChIKeySAGRALUONZECCV-UHFFFAOYSA-N
XLogP2.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isophorol
CID 79016
All-trans-4-hydroxyretinol
CID 6080476
3-Hydroxy-7,8-dihydro-beta-ionol
CID 519379
4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-3-enol
CID 5352752
3-Hydroxy-beta-ionol
CID 14565843
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 109264
3,6,6-Trimethyl-cyclohex-2-enol
CID 558613
5,5-Dimethylcyclohex-2-en-1-ol
CID 12601004
Retin-3,15-diol
CID 6505649
1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 118721178
all-trans-3R-hydroxyretinol
CID 22797834
(1S,4E)-4-(2-hydroxyethylidene)-6,6-dimethylcyclohex-2-en-1-ol
CID 21631034

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol?
The IUPAC name of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol (CID 23338079) is 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol.
What is the SMILES notation for 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol?
The canonical SMILES for 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol is CC#CC(O)C1=C(C)C=CCC1(C)C.
What is the InChIKey of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol?
The InChIKey is SAGRALUONZECCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h6,8,11,14H,9H2,1-4H3.
What are the key properties of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol?
1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol has a molecular weight of 190.29 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-yn-1-ol is sourced from PubChem (CID 23338079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).