1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol

C23H36O2 — CID 158679716

IUPAC1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol
SMILESCC(C)(C)C#CC1(O)CC2(CCC2)C1.CC(C)(C)C#CC1(O)CCC1
InChIInChI=1S/C13H20O.C10H16O/c1-11(2,3)7-8-13(14)9-12(10-13)5-4-6-12;1-9(2,3)7-8-10(11)5-4-6-10/h14H,4-6,9-10H2,1-3H3;11H,4-6H2,1-3H3
InChIKeyIEYROHQKNYRNIT-UHFFFAOYSA-N
MW344.54 g/mol
LogP4.68
Rot. Bonds

About 1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol

1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol (PubChem CID 158679716) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol
PubChem CID158679716
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol
SMILESCC(C)(C)C#CC1(O)CC2(CCC2)C1.CC(C)(C)C#CC1(O)CCC1
InChIInChI=1S/C13H20O.C10H16O/c1-11(2,3)7-8-13(14)9-12(10-13)5-4-6-12;1-9(2,3)7-8-10(11)5-4-6-10/h14H,4-6,9-10H2,1-3H3;11H,4-6H2,1-3H3
InChIKeyIEYROHQKNYRNIT-UHFFFAOYSA-N
XLogP4.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone
CID 156630164
1-(3-methyl-3-trimethylsilylbut-1-ynyl)cyclohexan-1-ol
CID 10243305
tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol
CID 170609123
3,3-dimethyl-1-prop-1-ynylcyclohexan-1-ol
CID 126977533
2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile
CID 65133574
carbon dioxide;2-propan-2-ylspiro[3.3]heptan-2-ol
CID 157101626
methanol;spiro[3.3]heptane
CID 170155109
1-(5,5-dimethylhexa-1,3-diynyl)-3-(hydroxymethyl)cyclobutan-1-ol
CID 140823546
tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate
CID 102086964
2,2-ditert-butylspiro[3.5]nonane
CID 155618656
1-(5,5-dimethylhexa-1,3-diynyl)cyclohex-2-en-1-ol
CID 10921589
7-tert-butylspiro[3.5]nonane
CID 123908402

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol (CID 158679716) is 1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol is CC(C)(C)C#CC1(O)CC2(CCC2)C1.CC(C)(C)C#CC1(O)CCC1.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol?
The InChIKey is IEYROHQKNYRNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C10H16O/c1-11(2,3)7-8-13(14)9-12(10-13)5-4-6-12;1-9(2,3)7-8-10(11)5-4-6-10/h14H,4-6,9-10H2,1-3H3;11H,4-6H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol?
1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol has a molecular weight of 344.54 g/mol, XLogP of 4.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol is sourced from PubChem (CID 158679716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).