acetic acid;1,1,1-trichloropropane

C21H41Cl3O18 — CID 173429794

IUPACacetic acid;1,1,1-trichloropropane
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCC(Cl)(Cl)Cl
InChIInChI=1S/C3H5Cl3.9C2H4O2/c1-2-3(4,5)6;9*1-2(3)4/h2H2,1H3;9*1H3,(H,3,4)
InChIKeyODQQEFMJEJJNOP-UHFFFAOYSA-N
MW687.90 g/mol
LogP3.58
Rot. Bonds

About acetic acid;1,1,1-trichloropropane

acetic acid;1,1,1-trichloropropane (PubChem CID 173429794) has the molecular formula C21H41Cl3O18 and a molecular weight of 687.90 g/mol. Its IUPAC name is acetic acid;1,1,1-trichloropropane.

Molecular Properties

Compound Nameacetic acid;1,1,1-trichloropropane
PubChem CID173429794
Molecular FormulaC21H41Cl3O18
Molecular Weight687.90 g/mol
Exact Mass686.14
IUPAC Nameacetic acid;1,1,1-trichloropropane
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCC(Cl)(Cl)Cl
InChIInChI=1S/C3H5Cl3.9C2H4O2/c1-2-3(4,5)6;9*1-2(3)4/h2H2,1H3;9*1H3,(H,3,4)
InChIKeyODQQEFMJEJJNOP-UHFFFAOYSA-N
XLogP3.58
TPSA335.70 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.90
LogP ≤ 53.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze acetic acid;1,1,1-trichloropropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
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;1,1,1-trichloropropane?
The IUPAC name of acetic acid;1,1,1-trichloropropane (CID 173429794) is acetic acid;1,1,1-trichloropropane.
What is the SMILES notation for acetic acid;1,1,1-trichloropropane?
The canonical SMILES for acetic acid;1,1,1-trichloropropane is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCC(Cl)(Cl)Cl.
What is the InChIKey of acetic acid;1,1,1-trichloropropane?
The InChIKey is ODQQEFMJEJJNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl3.9C2H4O2/c1-2-3(4,5)6;9*1-2(3)4/h2H2,1H3;9*1H3,(H,3,4).
What are the key properties of acetic acid;1,1,1-trichloropropane?
acetic acid;1,1,1-trichloropropane has a molecular weight of 687.90 g/mol, XLogP of 3.58, 0 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,1,1-trichloropropane is sourced from PubChem (CID 173429794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).