4-amino-4-methyldec-8-yn-5-one

C11H19NO — CID 116557201

IUPAC4-amino-4-methyldec-8-yn-5-one
SMILESCC#CCCC(=O)C(C)(N)CCC
InChIInChI=1S/C11H19NO/c1-4-6-7-8-10(13)11(3,12)9-5-2/h5,7-9,12H2,1-3H3
InChIKeyHRBFAFOTEDYFSP-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.88
Rot. Bonds5

About 4-amino-4-methyldec-8-yn-5-one

4-amino-4-methyldec-8-yn-5-one (PubChem CID 116557201) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-amino-4-methyldec-8-yn-5-one.

Molecular Properties

Compound Name4-amino-4-methyldec-8-yn-5-one
PubChem CID116557201
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-amino-4-methyldec-8-yn-5-one
SMILESCC#CCCC(=O)C(C)(N)CCC
InChIInChI=1S/C11H19NO/c1-4-6-7-8-10(13)11(3,12)9-5-2/h5,7-9,12H2,1-3H3
InChIKeyHRBFAFOTEDYFSP-UHFFFAOYSA-N
XLogP1.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-amino-4-methyldec-8-yn-5-one?
The IUPAC name of 4-amino-4-methyldec-8-yn-5-one (CID 116557201) is 4-amino-4-methyldec-8-yn-5-one.
What is the SMILES notation for 4-amino-4-methyldec-8-yn-5-one?
The canonical SMILES for 4-amino-4-methyldec-8-yn-5-one is CC#CCCC(=O)C(C)(N)CCC.
What is the InChIKey of 4-amino-4-methyldec-8-yn-5-one?
The InChIKey is HRBFAFOTEDYFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-6-7-8-10(13)11(3,12)9-5-2/h5,7-9,12H2,1-3H3.
What are the key properties of 4-amino-4-methyldec-8-yn-5-one?
4-amino-4-methyldec-8-yn-5-one has a molecular weight of 181.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methyldec-8-yn-5-one is sourced from PubChem (CID 116557201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).