butanoic acid;chloroform;hexane;methanol

C12H27Cl3O3 — CID 173044097

IUPACbutanoic acid;chloroform;hexane;methanol
SMILESCCCC(=O)O.CCCCCC.CO.ClC(Cl)Cl
InChIInChI=1S/C6H14.C4H8O2.CHCl3.CH4O/c1-3-5-6-4-2;1-2-3-4(5)6;2-1(3)4;1-2/h3-6H2,1-2H3;2-3H2,1H3,(H,5,6);1H;2H,1H3
InChIKeyAVAORBXFORMYSQ-UHFFFAOYSA-N
MW325.70 g/mol
LogP5.05
Rot. Bonds5

About butanoic acid;chloroform;hexane;methanol

butanoic acid;chloroform;hexane;methanol (PubChem CID 173044097) has the molecular formula C12H27Cl3O3 and a molecular weight of 325.70 g/mol. Its IUPAC name is butanoic acid;chloroform;hexane;methanol.

Molecular Properties

Compound Namebutanoic acid;chloroform;hexane;methanol
PubChem CID173044097
Molecular FormulaC12H27Cl3O3
Molecular Weight325.70 g/mol
Exact Mass324.10
IUPAC Namebutanoic acid;chloroform;hexane;methanol
SMILESCCCC(=O)O.CCCCCC.CO.ClC(Cl)Cl
InChIInChI=1S/C6H14.C4H8O2.CHCl3.CH4O/c1-3-5-6-4-2;1-2-3-4(5)6;2-1(3)4;1-2/h3-6H2,1-2H3;2-3H2,1H3,(H,5,6);1H;2H,1H3
InChIKeyAVAORBXFORMYSQ-UHFFFAOYSA-N
XLogP5.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.70
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butanoic acid;hexane
CID 173374540
butanoic acid;octakis(hexane)
CID 173316169
butanoic acid;chloroform;formic acid;methanol
CID 173168917
butanoic acid;pentane
CID 87072992
butanoic acid;heptanoic acid
CID 88628383
butanoic acid;tetradecanoic acid
CID 157185085
azane;butanoic acid;methanol;hydrate
CID 173179721
bis(butanedioic acid);decane
CID 159628544
azane;butanoic acid
CID 175057491
butanoic acid;dihydrochloride
CID 173423767
dialuminum;butanoic acid
CID 175897781
butanoic acid;heptahydrofluoride
CID 172757824

Frequently Asked Questions

What is the IUPAC name of butanoic acid;chloroform;hexane;methanol?
The IUPAC name of butanoic acid;chloroform;hexane;methanol (CID 173044097) is butanoic acid;chloroform;hexane;methanol.
What is the SMILES notation for butanoic acid;chloroform;hexane;methanol?
The canonical SMILES for butanoic acid;chloroform;hexane;methanol is CCCC(=O)O.CCCCCC.CO.ClC(Cl)Cl.
What is the InChIKey of butanoic acid;chloroform;hexane;methanol?
The InChIKey is AVAORBXFORMYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C4H8O2.CHCl3.CH4O/c1-3-5-6-4-2;1-2-3-4(5)6;2-1(3)4;1-2/h3-6H2,1-2H3;2-3H2,1H3,(H,5,6);1H;2H,1H3.
What are the key properties of butanoic acid;chloroform;hexane;methanol?
butanoic acid;chloroform;hexane;methanol has a molecular weight of 325.70 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;chloroform;hexane;methanol is sourced from PubChem (CID 173044097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).