decane;dodecane-1,1-diol

C22H48O2 — CID 162011285

IUPACdecane;dodecane-1,1-diol
SMILESCCCCCCCCCC.CCCCCCCCCCCC(O)O
InChIInChI=1S/C12H26O2.C10H22/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-5-7-9-10-8-6-4-2/h12-14H,2-11H2,1H3;3-10H2,1-2H3
InChIKeyYTMWVTHFNVGFJO-UHFFFAOYSA-N
MW344.62 g/mol
LogP7.36
Rot. Bonds17

About decane;dodecane-1,1-diol

decane;dodecane-1,1-diol (PubChem CID 162011285) has the molecular formula C22H48O2 and a molecular weight of 344.62 g/mol. Its IUPAC name is decane;dodecane-1,1-diol.

Molecular Properties

Compound Namedecane;dodecane-1,1-diol
PubChem CID162011285
Molecular FormulaC22H48O2
Molecular Weight344.62 g/mol
Exact Mass344.37
IUPAC Namedecane;dodecane-1,1-diol
SMILESCCCCCCCCCC.CCCCCCCCCCCC(O)O
InChIInChI=1S/C12H26O2.C10H22/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-5-7-9-10-8-6-4-2/h12-14H,2-11H2,1H3;3-10H2,1-2H3
InChIKeyYTMWVTHFNVGFJO-UHFFFAOYSA-N
XLogP7.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.62
LogP ≤ 57.36
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

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
dodecane-1,1-diol;dihydrochloride
CID 87128887
CID 172691644
CID 172691644
methoxymethane;tridecane-1,1-diol
CID 18004105
bis(octane);octane-1,1-diol;titanium(3+)
CID 87212095
5-sulfanylhexadecane-1,1-diol
CID 57290183
CID 172720711
CID 172720711
hexane-1,1-diol carbonate
CID 22286932
4-decyltetradecane-1,1-diol
CID 171774122
octane-1,1,8,8-tetrol
CID 88519685

Frequently Asked Questions

What is the IUPAC name of decane;dodecane-1,1-diol?
The IUPAC name of decane;dodecane-1,1-diol (CID 162011285) is decane;dodecane-1,1-diol.
What is the SMILES notation for decane;dodecane-1,1-diol?
The canonical SMILES for decane;dodecane-1,1-diol is CCCCCCCCCC.CCCCCCCCCCCC(O)O.
What is the InChIKey of decane;dodecane-1,1-diol?
The InChIKey is YTMWVTHFNVGFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.C10H22/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-5-7-9-10-8-6-4-2/h12-14H,2-11H2,1H3;3-10H2,1-2H3.
What are the key properties of decane;dodecane-1,1-diol?
decane;dodecane-1,1-diol has a molecular weight of 344.62 g/mol, XLogP of 7.36, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decane;dodecane-1,1-diol is sourced from PubChem (CID 162011285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).