1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol

C13H18O2 — CID 140823546

IUPAC1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol
SMILESCC(C)(C)C#CC#CC1(O)CC(CO)C1
InChIInChI=1S/C13H18O2/c1-12(2,3)6-4-5-7-13(15)8-11(9-13)10-14/h11,14-15H,8-10H2,1-3H3
InChIKeyLBFGEVVISHCNQY-UHFFFAOYSA-N
MW206.28 g/mol
LogP1.17
Rot. Bonds1

About 1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol

1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol (PubChem CID 140823546) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol
PubChem CID140823546
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol
SMILESCC(C)(C)C#CC#CC1(O)CC(CO)C1
InChIInChI=1S/C13H18O2/c1-12(2,3)6-4-5-7-13(15)8-11(9-13)10-14/h11,14-15H,8-10H2,1-3H3
InChIKeyLBFGEVVISHCNQY-UHFFFAOYSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.17
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 1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol?
The IUPAC name of 1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol (CID 140823546) is 1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol.
What is the SMILES notation for 1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol?
The canonical SMILES for 1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol is CC(C)(C)C#CC#CC1(O)CC(CO)C1.
What is the InChIKey of 1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol?
The InChIKey is LBFGEVVISHCNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-12(2,3)6-4-5-7-13(15)8-11(9-13)10-14/h11,14-15H,8-10H2,1-3H3.
What are the key properties of 1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol?
1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol has a molecular weight of 206.28 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol is sourced from PubChem (CID 140823546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).