2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol

C13H22O2 — CID 15703399

IUPAC2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol
SMILESCC(O)C#CC1C(C)(C)CCCC1(C)O
InChIInChI=1S/C13H22O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h10-11,14-15H,5,8-9H2,1-4H3
InChIKeyBKVVPCFREKQPNT-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.95
Rot. Bonds

About 2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol

2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol (PubChem CID 15703399) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol
PubChem CID15703399
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol
SMILESCC(O)C#CC1C(C)(C)CCCC1(C)O
InChIInChI=1S/C13H22O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h10-11,14-15H,5,8-9H2,1-4H3
InChIKeyBKVVPCFREKQPNT-UHFFFAOYSA-N
XLogP1.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.95
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 2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol?
The IUPAC name of 2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol (CID 15703399) is 2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol.
What is the SMILES notation for 2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol?
The canonical SMILES for 2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol is CC(O)C#CC1C(C)(C)CCCC1(C)O.
What is the InChIKey of 2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol?
The InChIKey is BKVVPCFREKQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h10-11,14-15H,5,8-9H2,1-4H3.
What are the key properties of 2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol?
2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol has a molecular weight of 210.32 g/mol, XLogP of 1.95, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybut-1-ynyl)-1,3,3-trimethylcyclohexan-1-ol is sourced from PubChem (CID 15703399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).