acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen

C15H56ClNO2 — CID 157325908

IUPACacetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen
SMILESC#CC(C)(C)CC(C)=O.C#CC(C)(C)N.CC(=O)Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C8H12O.C5H9N.C2H3ClO.16H2/c1-5-8(3,4)6-7(2)9;1-4-5(2,3)6;1-2(3)4;;;;;;;;;;;;;;;;/h1H,6H2,2-4H3;1H,6H2,2-3H3;1H3;16*1H
InChIKeyBESGXGPFRJRERP-UHFFFAOYSA-N
MW318.07 g/mol
LogP6.69
Rot. Bonds2

About acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen

acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen (PubChem CID 157325908) has the molecular formula C15H56ClNO2 and a molecular weight of 318.07 g/mol. Its IUPAC name is acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen.

Molecular Properties

Compound Nameacetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen
PubChem CID157325908
Molecular FormulaC15H56ClNO2
Molecular Weight318.07 g/mol
Exact Mass317.40
IUPAC Nameacetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen
SMILESC#CC(C)(C)CC(C)=O.C#CC(C)(C)N.CC(=O)Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C8H12O.C5H9N.C2H3ClO.16H2/c1-5-8(3,4)6-7(2)9;1-4-5(2,3)6;1-2(3)4;;;;;;;;;;;;;;;;/h1H,6H2,2-4H3;1H,6H2,2-3H3;1H3;16*1H
InChIKeyBESGXGPFRJRERP-UHFFFAOYSA-N
XLogP6.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.07
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-methylpentan-2-one;ethane
CID 142087513
4-amino-5-fluoro-4-methylpentan-2-one
CID 155006438
bis(2,2-dimethylbut-3-ynyl) oxalate
CID 118020755
2-amino-2-methyl-4-oxopentanoic acid
CID 22140646
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
3-amino-3-methyl-N-(2-methylbut-3-yn-2-yl)butanamide
CID 64677680
4-hydroxy-4-methylpentan-2-one
CID 87257073
acetyl chloride;2,2-dimethylpropanamide
CID 157270629
CID 159178711
CID 159178711
bis(2,2-dimethylbut-3-ynyl) hexanedioate
CID 88549845
4,4-bis(2-oxopropyl)heptane-2,6-dione
CID 118031605
4-hydrazinyl-4-methylpentan-2-one
CID 139439757

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen?
The IUPAC name of acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen (CID 157325908) is acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen.
What is the SMILES notation for acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen?
The canonical SMILES for acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen is C#CC(C)(C)CC(C)=O.C#CC(C)(C)N.CC(=O)Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen?
The InChIKey is BESGXGPFRJRERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O.C5H9N.C2H3ClO.16H2/c1-5-8(3,4)6-7(2)9;1-4-5(2,3)6;1-2(3)4;;;;;;;;;;;;;;;;/h1H,6H2,2-4H3;1H,6H2,2-3H3;1H3;16*1H.
What are the key properties of acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen?
acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen has a molecular weight of 318.07 g/mol, XLogP of 6.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;4,4-dimethylhex-5-yn-2-one;2-methylbut-3-yn-2-amine;molecular hydrogen is sourced from PubChem (CID 157325908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).