2,2,3-trimethylnon-4-yn-3-ol

C12H22O — CID 13234813

IUPAC2,2,3-trimethylnon-4-yn-3-ol
SMILESCCCCC#CC(C)(O)C(C)(C)C
InChIInChI=1S/C12H22O/c1-6-7-8-9-10-12(5,13)11(2,3)4/h13H,6-8H2,1-5H3
InChIKeyCMDIUEBRYFGTIF-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.98
Rot. Bonds2

About 2,2,3-trimethylnon-4-yn-3-ol

2,2,3-trimethylnon-4-yn-3-ol (PubChem CID 13234813) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2,2,3-trimethylnon-4-yn-3-ol.

Molecular Properties

Compound Name2,2,3-trimethylnon-4-yn-3-ol
PubChem CID13234813
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2,2,3-trimethylnon-4-yn-3-ol
SMILESCCCCC#CC(C)(O)C(C)(C)C
InChIInChI=1S/C12H22O/c1-6-7-8-9-10-12(5,13)11(2,3)4/h13H,6-8H2,1-5H3
InChIKeyCMDIUEBRYFGTIF-UHFFFAOYSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethylnon-4-yn-3-ol?
The IUPAC name of 2,2,3-trimethylnon-4-yn-3-ol (CID 13234813) is 2,2,3-trimethylnon-4-yn-3-ol.
What is the SMILES notation for 2,2,3-trimethylnon-4-yn-3-ol?
The canonical SMILES for 2,2,3-trimethylnon-4-yn-3-ol is CCCCC#CC(C)(O)C(C)(C)C.
What is the InChIKey of 2,2,3-trimethylnon-4-yn-3-ol?
The InChIKey is CMDIUEBRYFGTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-6-7-8-9-10-12(5,13)11(2,3)4/h13H,6-8H2,1-5H3.
What are the key properties of 2,2,3-trimethylnon-4-yn-3-ol?
2,2,3-trimethylnon-4-yn-3-ol has a molecular weight of 182.31 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethylnon-4-yn-3-ol is sourced from PubChem (CID 13234813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).