4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol

C13H20O2 — CID 3015541

IUPAC4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(C#CC(C)O)C(C)(C)CC(O)C1
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3
InChIKeyPJYBCOAMCYWPHQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.87
Rot. Bonds

About 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol

4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 3015541) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID3015541
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(C#CC(C)O)C(C)(C)CC(O)C1
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3
InChIKeyPJYBCOAMCYWPHQ-UHFFFAOYSA-N
XLogP1.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol (CID 3015541) is 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(C#CC(C)O)C(C)(C)CC(O)C1.
What is the InChIKey of 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is PJYBCOAMCYWPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3.
What are the key properties of 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 208.30 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 3015541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).