acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol

C11H20Cl4O6 — CID 71341022

IUPACacetic acid;2,4,4,6-tetrachloroheptane-1,7-diol
SMILESCC(=O)O.CC(=O)O.OCC(Cl)CC(Cl)(Cl)CC(Cl)CO
InChIInChI=1S/C7H12Cl4O2.2C2H4O2/c8-5(3-12)1-7(10,11)2-6(9)4-13;2*1-2(3)4/h5-6,12-13H,1-4H2;2*1H3,(H,3,4)
InChIKeyUPQDLVPDMXLJBV-UHFFFAOYSA-N
MW390.09 g/mol
LogP2.32
Rot. Bonds6

About acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol

acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol (PubChem CID 71341022) has the molecular formula C11H20Cl4O6 and a molecular weight of 390.09 g/mol. Its IUPAC name is acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol.

Molecular Properties

Compound Nameacetic acid;2,4,4,6-tetrachloroheptane-1,7-diol
PubChem CID71341022
Molecular FormulaC11H20Cl4O6
Molecular Weight390.09 g/mol
Exact Mass388.00
IUPAC Nameacetic acid;2,4,4,6-tetrachloroheptane-1,7-diol
SMILESCC(=O)O.CC(=O)O.OCC(Cl)CC(Cl)(Cl)CC(Cl)CO
InChIInChI=1S/C7H12Cl4O2.2C2H4O2/c8-5(3-12)1-7(10,11)2-6(9)4-13;2*1-2(3)4/h5-6,12-13H,1-4H2;2*1H3,(H,3,4)
InChIKeyUPQDLVPDMXLJBV-UHFFFAOYSA-N
XLogP2.32
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.09
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol 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;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794
1-chloropropane-1,1-diol;2-chloropropane-1,3-diol
CID 161482060
acetic acid;chloro(trifluoro)methane
CID 88651424
acetic acid;benzene;chloroform
CID 161093060
acetic acid;(2R,3S,4R)-5-aminopentane-1,2,3,4-tetrol
CID 46915821
acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887
acetic acid;chloromethane;methanol;hydrate
CID 174924395
2,4-dichloro-4,4-difluorobutanoic acid
CID 131101651
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
acetic acid;ethane-1,2-diol;propane-1,2,3-triol
CID 174966848

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol?
The IUPAC name of acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol (CID 71341022) is acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol.
What is the SMILES notation for acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol?
The canonical SMILES for acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol is CC(=O)O.CC(=O)O.OCC(Cl)CC(Cl)(Cl)CC(Cl)CO.
What is the InChIKey of acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol?
The InChIKey is UPQDLVPDMXLJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl4O2.2C2H4O2/c8-5(3-12)1-7(10,11)2-6(9)4-13;2*1-2(3)4/h5-6,12-13H,1-4H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol?
acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol has a molecular weight of 390.09 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol is sourced from PubChem (CID 71341022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).