2,2-dimethyltridec-12-yn-3-one

C15H26O — CID 10955172

IUPAC2,2-dimethyltridec-12-yn-3-one
SMILESC#CCCCCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C15H26O/c1-5-6-7-8-9-10-11-12-13-14(16)15(2,3)4/h1H,6-13H2,2-4H3
InChIKeyIRPBKXHGQUZAQH-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.36
Rot. Bonds8

About 2,2-dimethyltridec-12-yn-3-one

2,2-dimethyltridec-12-yn-3-one (PubChem CID 10955172) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 2,2-dimethyltridec-12-yn-3-one.

Molecular Properties

Compound Name2,2-dimethyltridec-12-yn-3-one
PubChem CID10955172
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name2,2-dimethyltridec-12-yn-3-one
SMILESC#CCCCCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C15H26O/c1-5-6-7-8-9-10-11-12-13-14(16)15(2,3)4/h1H,6-13H2,2-4H3
InChIKeyIRPBKXHGQUZAQH-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
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-dimethyltridec-12-yn-3-one?
The IUPAC name of 2,2-dimethyltridec-12-yn-3-one (CID 10955172) is 2,2-dimethyltridec-12-yn-3-one.
What is the SMILES notation for 2,2-dimethyltridec-12-yn-3-one?
The canonical SMILES for 2,2-dimethyltridec-12-yn-3-one is C#CCCCCCCCCC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyltridec-12-yn-3-one?
The InChIKey is IRPBKXHGQUZAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-5-6-7-8-9-10-11-12-13-14(16)15(2,3)4/h1H,6-13H2,2-4H3.
What are the key properties of 2,2-dimethyltridec-12-yn-3-one?
2,2-dimethyltridec-12-yn-3-one has a molecular weight of 222.37 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyltridec-12-yn-3-one is sourced from PubChem (CID 10955172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).