2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol

C16H30O — CID 71082386

IUPAC2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol
SMILESCC(C)(C)CC(C)(C(O)=C1CCC1)C(C)(C)C
InChIInChI=1S/C16H30O/c1-14(2,3)11-16(7,15(4,5)6)13(17)12-9-8-10-12/h17H,8-11H2,1-7H3
InChIKeyCBWMAPYGBZWUGG-UHFFFAOYSA-N
MW238.41 g/mol
LogP5.47
Rot. Bonds2

About 2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol

2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol (PubChem CID 71082386) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol.

Molecular Properties

Compound Name2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol
PubChem CID71082386
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol
SMILESCC(C)(C)CC(C)(C(O)=C1CCC1)C(C)(C)C
InChIInChI=1S/C16H30O/c1-14(2,3)11-16(7,15(4,5)6)13(17)12-9-8-10-12/h17H,8-11H2,1-7H3
InChIKeyCBWMAPYGBZWUGG-UHFFFAOYSA-N
XLogP5.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol?
The IUPAC name of 2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol (CID 71082386) is 2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol.
What is the SMILES notation for 2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol?
The canonical SMILES for 2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol is CC(C)(C)CC(C)(C(O)=C1CCC1)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol?
The InChIKey is CBWMAPYGBZWUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-14(2,3)11-16(7,15(4,5)6)13(17)12-9-8-10-12/h17H,8-11H2,1-7H3.
What are the key properties of 2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol?
2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol has a molecular weight of 238.41 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-cyclobutylidene-2,4,4-trimethylpentan-1-ol is sourced from PubChem (CID 71082386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).