acetyl chloride;decoxycarbonyl acetate;methane

C16H31ClO5 — CID 159575004

IUPACacetyl chloride;decoxycarbonyl acetate;methane
SMILESC.CC(=O)Cl.CCCCCCCCCCOC(=O)OC(C)=O
InChIInChI=1S/C13H24O4.C2H3ClO.CH4/c1-3-4-5-6-7-8-9-10-11-16-13(15)17-12(2)14;1-2(3)4;/h3-11H2,1-2H3;1H3;1H4
InChIKeyMIHFVGFKOXUOJG-UHFFFAOYSA-N
MW338.87 g/mol
LogP5.23
Rot. Bonds9

About acetyl chloride;decoxycarbonyl acetate;methane

acetyl chloride;decoxycarbonyl acetate;methane (PubChem CID 159575004) has the molecular formula C16H31ClO5 and a molecular weight of 338.87 g/mol. Its IUPAC name is acetyl chloride;decoxycarbonyl acetate;methane.

Molecular Properties

Compound Nameacetyl chloride;decoxycarbonyl acetate;methane
PubChem CID159575004
Molecular FormulaC16H31ClO5
Molecular Weight338.87 g/mol
Exact Mass338.19
IUPAC Nameacetyl chloride;decoxycarbonyl acetate;methane
SMILESC.CC(=O)Cl.CCCCCCCCCCOC(=O)OC(C)=O
InChIInChI=1S/C13H24O4.C2H3ClO.CH4/c1-3-4-5-6-7-8-9-10-11-16-13(15)17-12(2)14;1-2(3)4;/h3-11H2,1-2H3;1H3;1H4
InChIKeyMIHFVGFKOXUOJG-UHFFFAOYSA-N
XLogP5.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.87
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

hexoxycarbonyl hexyl carbonate
CID 18974231
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
carboxy tetradecyl carbonate
CID 140966805
chloro hexyl carbonate
CID 90046740
azane;dioctyl carbonate
CID 174626203
carboxy pentyl carbonate
CID 53484270
acetic acid;methane;propoxycarbonyl acetate
CID 160736833
nonadecyl carbonochloridate
CID 20513602
alumane;hexyl acetate
CID 174832794

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;decoxycarbonyl acetate;methane?
The IUPAC name of acetyl chloride;decoxycarbonyl acetate;methane (CID 159575004) is acetyl chloride;decoxycarbonyl acetate;methane.
What is the SMILES notation for acetyl chloride;decoxycarbonyl acetate;methane?
The canonical SMILES for acetyl chloride;decoxycarbonyl acetate;methane is C.CC(=O)Cl.CCCCCCCCCCOC(=O)OC(C)=O.
What is the InChIKey of acetyl chloride;decoxycarbonyl acetate;methane?
The InChIKey is MIHFVGFKOXUOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4.C2H3ClO.CH4/c1-3-4-5-6-7-8-9-10-11-16-13(15)17-12(2)14;1-2(3)4;/h3-11H2,1-2H3;1H3;1H4.
What are the key properties of acetyl chloride;decoxycarbonyl acetate;methane?
acetyl chloride;decoxycarbonyl acetate;methane has a molecular weight of 338.87 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;decoxycarbonyl acetate;methane is sourced from PubChem (CID 159575004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).