2-chloroacetic acid;hexane-1,6-diol

C8H17ClO4 — CID 175199325

IUPAC2-chloroacetic acid;hexane-1,6-diol
SMILESO=C(O)CCl.OCCCCCCO
InChIInChI=1S/C6H14O2.C2H3ClO2/c7-5-3-1-2-4-6-8;3-1-2(4)5/h7-8H,1-6H2;1H2,(H,4,5)
InChIKeyGJDHRQXVOZFPAL-UHFFFAOYSA-N
MW212.67 g/mol
LogP0.84
Rot. Bonds6

About 2-chloroacetic acid;hexane-1,6-diol

2-chloroacetic acid;hexane-1,6-diol (PubChem CID 175199325) has the molecular formula C8H17ClO4 and a molecular weight of 212.67 g/mol. Its IUPAC name is 2-chloroacetic acid;hexane-1,6-diol.

Molecular Properties

Compound Name2-chloroacetic acid;hexane-1,6-diol
PubChem CID175199325
Molecular FormulaC8H17ClO4
Molecular Weight212.67 g/mol
Exact Mass212.08
IUPAC Name2-chloroacetic acid;hexane-1,6-diol
SMILESO=C(O)CCl.OCCCCCCO
InChIInChI=1S/C6H14O2.C2H3ClO2/c7-5-3-1-2-4-6-8;3-1-2(4)5/h7-8H,1-6H2;1H2,(H,4,5)
InChIKeyGJDHRQXVOZFPAL-UHFFFAOYSA-N
XLogP0.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.67
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloroacetic acid;hexane-1,6-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

bis(2-chloroacetic acid);ethane-1,2-diol
CID 71439919
carbonic acid;decane-1,10-diol
CID 174976292
carbonic acid;pentane-1,5-diol
CID 175517734
heptane-1,7-diol;oxalic acid
CID 175705321
butane-1,4-diol;bis(carbonochloridic acid)
CID 53446623
nonaheptacontasodium;nonakis(2-chloroacetic acid)
CID 173182170
2-chloroacetic acid;silver
CID 87585147
10-hydroxydecanoic acid
CID 138734563
38-hydroxyoctatriacontanoic acid
CID 18981443
propanoic acid;tridecane-1,13-diol
CID 175109427
2-bromoacetic acid;hexane-1,6-diol
CID 175210517
hexane-1,6-diol;propanoic acid
CID 87606628

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetic acid;hexane-1,6-diol?
The IUPAC name of 2-chloroacetic acid;hexane-1,6-diol (CID 175199325) is 2-chloroacetic acid;hexane-1,6-diol.
What is the SMILES notation for 2-chloroacetic acid;hexane-1,6-diol?
The canonical SMILES for 2-chloroacetic acid;hexane-1,6-diol is O=C(O)CCl.OCCCCCCO.
What is the InChIKey of 2-chloroacetic acid;hexane-1,6-diol?
The InChIKey is GJDHRQXVOZFPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C2H3ClO2/c7-5-3-1-2-4-6-8;3-1-2(4)5/h7-8H,1-6H2;1H2,(H,4,5).
What are the key properties of 2-chloroacetic acid;hexane-1,6-diol?
2-chloroacetic acid;hexane-1,6-diol has a molecular weight of 212.67 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetic acid;hexane-1,6-diol is sourced from PubChem (CID 175199325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).