(2R,8S)-2-ethyl-8-hexyloxocane

C15H30O — CID 10933201

IUPAC(2R,8S)-2-ethyl-8-hexyloxocane
SMILESCCCCCC[C@H]1CCCCC[C@@H](CC)O1
InChIInChI=1S/C15H30O/c1-3-5-6-8-12-15-13-10-7-9-11-14(4-2)16-15/h14-15H,3-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyISFPYBWSLFZCIM-CABCVRRESA-N
MW226.40 g/mol
LogP5.08
Rot. Bonds6

About (2R,8S)-2-ethyl-8-hexyloxocane

(2R,8S)-2-ethyl-8-hexyloxocane (PubChem CID 10933201) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is (2R,8S)-2-ethyl-8-hexyloxocane.

Molecular Properties

Compound Name(2R,8S)-2-ethyl-8-hexyloxocane
PubChem CID10933201
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name(2R,8S)-2-ethyl-8-hexyloxocane
SMILESCCCCCC[C@H]1CCCCC[C@@H](CC)O1
InChIInChI=1S/C15H30O/c1-3-5-6-8-12-15-13-10-7-9-11-14(4-2)16-15/h14-15H,3-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyISFPYBWSLFZCIM-CABCVRRESA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2R,8S)-2-ethyl-8-hexyloxocane?
The IUPAC name of (2R,8S)-2-ethyl-8-hexyloxocane (CID 10933201) is (2R,8S)-2-ethyl-8-hexyloxocane.
What is the SMILES notation for (2R,8S)-2-ethyl-8-hexyloxocane?
The canonical SMILES for (2R,8S)-2-ethyl-8-hexyloxocane is CCCCCC[C@H]1CCCCC[C@@H](CC)O1.
What is the InChIKey of (2R,8S)-2-ethyl-8-hexyloxocane?
The InChIKey is ISFPYBWSLFZCIM-CABCVRRESA-N. The full InChI is InChI=1S/C15H30O/c1-3-5-6-8-12-15-13-10-7-9-11-14(4-2)16-15/h14-15H,3-13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (2R,8S)-2-ethyl-8-hexyloxocane?
(2R,8S)-2-ethyl-8-hexyloxocane has a molecular weight of 226.40 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-2-ethyl-8-hexyloxocane is sourced from PubChem (CID 10933201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).