acetic acid;bis(1,1,1-trichloropropane)

C8H14Cl6O2 — CID 173372937

IUPACacetic acid;bis(1,1,1-trichloropropane)
SMILESCC(=O)O.CCC(Cl)(Cl)Cl.CCC(Cl)(Cl)Cl
InChIInChI=1S/2C3H5Cl3.C2H4O2/c2*1-2-3(4,5)6;1-2(3)4/h2*2H2,1H3;1H3,(H,3,4)
InChIKeyBBLNJQARBXYAIG-UHFFFAOYSA-N
MW354.92 g/mol
LogP5.62
Rot. Bonds

About acetic acid;bis(1,1,1-trichloropropane)

acetic acid;bis(1,1,1-trichloropropane) (PubChem CID 173372937) has the molecular formula C8H14Cl6O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is acetic acid;bis(1,1,1-trichloropropane).

Molecular Properties

Compound Nameacetic acid;bis(1,1,1-trichloropropane)
PubChem CID173372937
Molecular FormulaC8H14Cl6O2
Molecular Weight354.92 g/mol
Exact Mass351.91
IUPAC Nameacetic acid;bis(1,1,1-trichloropropane)
SMILESCC(=O)O.CCC(Cl)(Cl)Cl.CCC(Cl)(Cl)Cl
InChIInChI=1S/2C3H5Cl3.C2H4O2/c2*1-2-3(4,5)6;1-2(3)4/h2*2H2,1H3;1H3,(H,3,4)
InChIKeyBBLNJQARBXYAIG-UHFFFAOYSA-N
XLogP5.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.92
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;1,1,1-trichloropropane
CID 173429794
methanol;1,1,1-trichloropropane
CID 160733692
1,1,1-trichloropropane;trihydrochloride
CID 175077591
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789
acetic acid;chloro(trifluoro)methane
CID 88651424
acetic acid;2,2-diethylbutanoic acid
CID 162011618
acetic acid;azane;propane
CID 173127482
dichloromethane;1,1,1-trichloropropane
CID 23328703
acetic acid;chloromethane;methanol;hydrate
CID 174924395
acetic acid;1-chloropropane
CID 162052108
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
acetic acid
CID 158444727

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(1,1,1-trichloropropane)?
The IUPAC name of acetic acid;bis(1,1,1-trichloropropane) (CID 173372937) is acetic acid;bis(1,1,1-trichloropropane).
What is the SMILES notation for acetic acid;bis(1,1,1-trichloropropane)?
The canonical SMILES for acetic acid;bis(1,1,1-trichloropropane) is CC(=O)O.CCC(Cl)(Cl)Cl.CCC(Cl)(Cl)Cl.
What is the InChIKey of acetic acid;bis(1,1,1-trichloropropane)?
The InChIKey is BBLNJQARBXYAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H5Cl3.C2H4O2/c2*1-2-3(4,5)6;1-2(3)4/h2*2H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;bis(1,1,1-trichloropropane)?
acetic acid;bis(1,1,1-trichloropropane) has a molecular weight of 354.92 g/mol, XLogP of 5.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(1,1,1-trichloropropane) is sourced from PubChem (CID 173372937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).