1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol

C21H27NO — CID 54114112

IUPAC1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol
SMILESCCC(O)c1ccc(C#CC=CC2=C(C)CCCC2(C)C)nc1
InChIInChI=1S/C21H27NO/c1-5-20(23)17-12-13-18(22-15-17)10-6-7-11-19-16(2)9-8-14-21(19,3)4/h7,11-13,15,20,23H,5,8-9,14H2,1-4H3
InChIKeyNJDIMZHNGCZJCN-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.96
Rot. Bonds3

About 1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol

1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol (PubChem CID 54114112) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol
PubChem CID54114112
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol
SMILESCCC(O)c1ccc(C#CC=CC2=C(C)CCCC2(C)C)nc1
InChIInChI=1S/C21H27NO/c1-5-20(23)17-12-13-18(22-15-17)10-6-7-11-19-16(2)9-8-14-21(19,3)4/h7,11-13,15,20,23H,5,8-9,14H2,1-4H3
InChIKeyNJDIMZHNGCZJCN-UHFFFAOYSA-N
XLogP4.96
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol?
The IUPAC name of 1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol (CID 54114112) is 1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol.
What is the SMILES notation for 1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol?
The canonical SMILES for 1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol is CCC(O)c1ccc(C#CC=CC2=C(C)CCCC2(C)C)nc1.
What is the InChIKey of 1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol?
The InChIKey is NJDIMZHNGCZJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-5-20(23)17-12-13-18(22-15-17)10-6-7-11-19-16(2)9-8-14-21(19,3)4/h7,11-13,15,20,23H,5,8-9,14H2,1-4H3.
What are the key properties of 1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol?
1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol has a molecular weight of 309.45 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol is sourced from PubChem (CID 54114112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).