3-tert-butyl-2,2-dimethylnon-5-yn-3-ol

C15H28O — CID 20688053

IUPAC3-tert-butyl-2,2-dimethylnon-5-yn-3-ol
SMILESCCCC#CCC(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H28O/c1-8-9-10-11-12-15(16,13(2,3)4)14(5,6)7/h16H,8-9,12H2,1-7H3
InChIKeyBKUKVRKVNVJZGN-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.00
Rot. Bonds2

About 3-tert-butyl-2,2-dimethylnon-5-yn-3-ol

3-tert-butyl-2,2-dimethylnon-5-yn-3-ol (PubChem CID 20688053) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 3-tert-butyl-2,2-dimethylnon-5-yn-3-ol.

Molecular Properties

Compound Name3-tert-butyl-2,2-dimethylnon-5-yn-3-ol
PubChem CID20688053
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name3-tert-butyl-2,2-dimethylnon-5-yn-3-ol
SMILESCCCC#CCC(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H28O/c1-8-9-10-11-12-15(16,13(2,3)4)14(5,6)7/h16H,8-9,12H2,1-7H3
InChIKeyBKUKVRKVNVJZGN-UHFFFAOYSA-N
XLogP4.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-tert-butyl-2,2-dimethylnon-5-yn-3-ol?
The IUPAC name of 3-tert-butyl-2,2-dimethylnon-5-yn-3-ol (CID 20688053) is 3-tert-butyl-2,2-dimethylnon-5-yn-3-ol.
What is the SMILES notation for 3-tert-butyl-2,2-dimethylnon-5-yn-3-ol?
The canonical SMILES for 3-tert-butyl-2,2-dimethylnon-5-yn-3-ol is CCCC#CCC(O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2,2-dimethylnon-5-yn-3-ol?
The InChIKey is BKUKVRKVNVJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O/c1-8-9-10-11-12-15(16,13(2,3)4)14(5,6)7/h16H,8-9,12H2,1-7H3.
What are the key properties of 3-tert-butyl-2,2-dimethylnon-5-yn-3-ol?
3-tert-butyl-2,2-dimethylnon-5-yn-3-ol has a molecular weight of 224.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,2-dimethylnon-5-yn-3-ol is sourced from PubChem (CID 20688053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).