hexane;tetrahydrate

C6H22O4 — CID 174107213

IUPAChexane;tetrahydrate
SMILESCCCCCC.O.O.O.O
InChIInChI=1S/C6H14.4H2O/c1-3-5-6-4-2;;;;/h3-6H2,1-2H3;4*1H2
InChIKeyZBPPQQXDMOZZEO-UHFFFAOYSA-N
MW158.24 g/mol
LogP-0.71
Rot. Bonds3

About hexane;tetrahydrate

hexane;tetrahydrate (PubChem CID 174107213) has the molecular formula C6H22O4 and a molecular weight of 158.24 g/mol. Its IUPAC name is hexane;tetrahydrate.

Molecular Properties

Compound Namehexane;tetrahydrate
PubChem CID174107213
Molecular FormulaC6H22O4
Molecular Weight158.24 g/mol
Exact Mass158.15
IUPAC Namehexane;tetrahydrate
SMILESCCCCCC.O.O.O.O
InChIInChI=1S/C6H14.4H2O/c1-3-5-6-4-2;;;;/h3-6H2,1-2H3;4*1H2
InChIKeyZBPPQQXDMOZZEO-UHFFFAOYSA-N
XLogP-0.71
TPSA126.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

heptane;hydrate
CID 57468513
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
hexadecakis(pentane);dihydrate
CID 173099119
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexane;molybdenum
CID 162092649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
hexane;tetrahydrochloride
CID 18520801

Frequently Asked Questions

What is the IUPAC name of hexane;tetrahydrate?
The IUPAC name of hexane;tetrahydrate (CID 174107213) is hexane;tetrahydrate.
What is the SMILES notation for hexane;tetrahydrate?
The canonical SMILES for hexane;tetrahydrate is CCCCCC.O.O.O.O.
What is the InChIKey of hexane;tetrahydrate?
The InChIKey is ZBPPQQXDMOZZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.4H2O/c1-3-5-6-4-2;;;;/h3-6H2,1-2H3;4*1H2.
What are the key properties of hexane;tetrahydrate?
hexane;tetrahydrate has a molecular weight of 158.24 g/mol, XLogP of -0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;tetrahydrate is sourced from PubChem (CID 174107213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).