butane-1,4-diol;bis(carbonochloridic acid)

C6H12Cl2O6 — CID 53446623

IUPACbutane-1,4-diol;bis(carbonochloridic acid)
SMILESO=C(O)Cl.O=C(O)Cl.OCCCCO
InChIInChI=1S/C4H10O2.2CHClO2/c5-3-1-2-4-6;2*2-1(3)4/h5-6H,1-4H2;2*(H,3,4)
InChIKeyPMRXRFWAOGMVGF-UHFFFAOYSA-N
MW251.06 g/mol
LogP1.56
Rot. Bonds3

About butane-1,4-diol;bis(carbonochloridic acid)

butane-1,4-diol;bis(carbonochloridic acid) (PubChem CID 53446623) has the molecular formula C6H12Cl2O6 and a molecular weight of 251.06 g/mol. Its IUPAC name is butane-1,4-diol;bis(carbonochloridic acid).

Molecular Properties

Compound Namebutane-1,4-diol;bis(carbonochloridic acid)
PubChem CID53446623
Molecular FormulaC6H12Cl2O6
Molecular Weight251.06 g/mol
Exact Mass250.00
IUPAC Namebutane-1,4-diol;bis(carbonochloridic acid)
SMILESO=C(O)Cl.O=C(O)Cl.OCCCCO
InChIInChI=1S/C4H10O2.2CHClO2/c5-3-1-2-4-6;2*2-1(3)4/h5-6H,1-4H2;2*(H,3,4)
InChIKeyPMRXRFWAOGMVGF-UHFFFAOYSA-N
XLogP1.56
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.06
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane-1,4-diol;bis(carbonochloridic acid) 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

carbonic acid;pentane-1,5-diol
CID 175517734
carbonic acid;decane-1,10-diol
CID 174976292
acetic acid;butane-1,4-diol
CID 53446412
heptane-1,7-diol;oxalic acid
CID 175705321
2-chloroacetic acid;hexane-1,6-diol
CID 175199325
acetic acid;azane;butane-1,4-diol
CID 175568117
hexane-1,6-diol;hexanedioyl dichloride
CID 86756475
6-hydroxyhexanoyl chloride
CID 87077852
5-hydroxypentanoic acid
CID 25945
benzene;butane-1,4-diol
CID 141209769
hexane-1,6-diol;propanoic acid
CID 87606628
38-hydroxyoctatriacontanoic acid
CID 18981443

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;bis(carbonochloridic acid)?
The IUPAC name of butane-1,4-diol;bis(carbonochloridic acid) (CID 53446623) is butane-1,4-diol;bis(carbonochloridic acid).
What is the SMILES notation for butane-1,4-diol;bis(carbonochloridic acid)?
The canonical SMILES for butane-1,4-diol;bis(carbonochloridic acid) is O=C(O)Cl.O=C(O)Cl.OCCCCO.
What is the InChIKey of butane-1,4-diol;bis(carbonochloridic acid)?
The InChIKey is PMRXRFWAOGMVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2CHClO2/c5-3-1-2-4-6;2*2-1(3)4/h5-6H,1-4H2;2*(H,3,4).
What are the key properties of butane-1,4-diol;bis(carbonochloridic acid)?
butane-1,4-diol;bis(carbonochloridic acid) has a molecular weight of 251.06 g/mol, XLogP of 1.56, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;bis(carbonochloridic acid) is sourced from PubChem (CID 53446623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).