trans-(1R,2R)-1,2-dihexoxycyclohexane

C18H36O2 — CID 71587902

IUPACtrans-(1R,2R)-1,2-dihexoxycyclohexane
SMILESCCCCCCO[C@@H]1CCCC[C@H]1OCCCCCC
InChIInChI=1S/C18H36O2/c1-3-5-7-11-15-19-17-13-9-10-14-18(17)20-16-12-8-6-4-2/h17-18H,3-16H2,1-2H3/t17-,18-/m1/s1
InChIKeyLFYFMBXHKOSIJE-QZTJIDSGSA-N
MW284.48 g/mol
LogP5.49
Rot. Bonds12

About trans-(1R,2R)-1,2-dihexoxycyclohexane

trans-(1R,2R)-1,2-dihexoxycyclohexane (PubChem CID 71587902) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is trans-(1R,2R)-1,2-dihexoxycyclohexane.

Molecular Properties

Compound Nametrans-(1R,2R)-1,2-dihexoxycyclohexane
PubChem CID71587902
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Nametrans-(1R,2R)-1,2-dihexoxycyclohexane
SMILESCCCCCCO[C@@H]1CCCC[C@H]1OCCCCCC
InChIInChI=1S/C18H36O2/c1-3-5-7-11-15-19-17-13-9-10-14-18(17)20-16-12-8-6-4-2/h17-18H,3-16H2,1-2H3/t17-,18-/m1/s1
InChIKeyLFYFMBXHKOSIJE-QZTJIDSGSA-N
XLogP5.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1,2-dihexoxycyclohexane?
The IUPAC name of trans-(1R,2R)-1,2-dihexoxycyclohexane (CID 71587902) is trans-(1R,2R)-1,2-dihexoxycyclohexane.
What is the SMILES notation for trans-(1R,2R)-1,2-dihexoxycyclohexane?
The canonical SMILES for trans-(1R,2R)-1,2-dihexoxycyclohexane is CCCCCCO[C@@H]1CCCC[C@H]1OCCCCCC.
What is the InChIKey of trans-(1R,2R)-1,2-dihexoxycyclohexane?
The InChIKey is LFYFMBXHKOSIJE-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H36O2/c1-3-5-7-11-15-19-17-13-9-10-14-18(17)20-16-12-8-6-4-2/h17-18H,3-16H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-1,2-dihexoxycyclohexane?
trans-(1R,2R)-1,2-dihexoxycyclohexane has a molecular weight of 284.48 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1,2-dihexoxycyclohexane is sourced from PubChem (CID 71587902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).