dodecane-1,1-diol;dihydrochloride

C12H28Cl2O2 — CID 87128887

IUPACdodecane-1,1-diol;dihydrochloride
SMILESCCCCCCCCCCCC(O)O.Cl.Cl
InChIInChI=1S/C12H26O2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;;/h12-14H,2-11H2,1H3;2*1H
InChIKeyVQGXAZQXZQTSHR-UHFFFAOYSA-N
MW275.26 g/mol
LogP4.06
Rot. Bonds10

About dodecane-1,1-diol;dihydrochloride

dodecane-1,1-diol;dihydrochloride (PubChem CID 87128887) has the molecular formula C12H28Cl2O2 and a molecular weight of 275.26 g/mol. Its IUPAC name is dodecane-1,1-diol;dihydrochloride.

Molecular Properties

Compound Namedodecane-1,1-diol;dihydrochloride
PubChem CID87128887
Molecular FormulaC12H28Cl2O2
Molecular Weight275.26 g/mol
Exact Mass274.15
IUPAC Namedodecane-1,1-diol;dihydrochloride
SMILESCCCCCCCCCCCC(O)O.Cl.Cl
InChIInChI=1S/C12H26O2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;;/h12-14H,2-11H2,1H3;2*1H
InChIKeyVQGXAZQXZQTSHR-UHFFFAOYSA-N
XLogP4.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
nonacosane-1,1-diol
CID 23066924
CID 172691644
CID 172691644
methoxymethane;tridecane-1,1-diol
CID 18004105
5-sulfanylhexadecane-1,1-diol
CID 57290183
bis(octane);octane-1,1-diol;titanium(3+)
CID 87212095
4-aminohenicosane-1,1-diol;hydrochloride
CID 173150199
CID 172720711
CID 172720711
hexane-1,1-diol carbonate
CID 22286932
4-decyltetradecane-1,1-diol
CID 171774122

Frequently Asked Questions

What is the IUPAC name of dodecane-1,1-diol;dihydrochloride?
The IUPAC name of dodecane-1,1-diol;dihydrochloride (CID 87128887) is dodecane-1,1-diol;dihydrochloride.
What is the SMILES notation for dodecane-1,1-diol;dihydrochloride?
The canonical SMILES for dodecane-1,1-diol;dihydrochloride is CCCCCCCCCCCC(O)O.Cl.Cl.
What is the InChIKey of dodecane-1,1-diol;dihydrochloride?
The InChIKey is VQGXAZQXZQTSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;;/h12-14H,2-11H2,1H3;2*1H.
What are the key properties of dodecane-1,1-diol;dihydrochloride?
dodecane-1,1-diol;dihydrochloride has a molecular weight of 275.26 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1,1-diol;dihydrochloride is sourced from PubChem (CID 87128887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).