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

C12H18O2 — CID 14086307

IUPAC1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1(O)C#CCO
InChIInChI=1S/C12H18O2/c1-10-6-4-7-11(2,3)12(10,14)8-5-9-13/h6,13-14H,4,7,9H2,1-3H3
InChIKeySEBNRYXEBYIXBR-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.48
Rot. Bonds

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

1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol (PubChem CID 14086307) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol
PubChem CID14086307
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESCC1=CCCC(C)(C)C1(O)C#CCO
InChIInChI=1S/C12H18O2/c1-10-6-4-7-11(2,3)12(10,14)8-5-9-13/h6,13-14H,4,7,9H2,1-3H3
InChIKeySEBNRYXEBYIXBR-UHFFFAOYSA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.48
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'}

Analyze 1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-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-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
The IUPAC name of 1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol (CID 14086307) is 1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for 1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for 1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol is CC1=CCCC(C)(C)C1(O)C#CCO.
What is the InChIKey of 1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
The InChIKey is SEBNRYXEBYIXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-10-6-4-7-11(2,3)12(10,14)8-5-9-13/h6,13-14H,4,7,9H2,1-3H3.
What are the key properties of 1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol?
1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol has a molecular weight of 194.27 g/mol, XLogP of 1.48, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyprop-1-ynyl)-2,6,6-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 14086307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).