hexane;oxane

C16H34O2 — CID 70526646

IUPAChexane;oxane
SMILESC1CCOCC1.C1CCOCC1.CCCCCC
InChIInChI=1S/C6H14.2C5H10O/c1-3-5-6-4-2;2*1-2-4-6-5-3-1/h3-6H2,1-2H3;2*1-5H2
InChIKeyZSRLIPIHSFEJQW-UHFFFAOYSA-N
MW258.45 g/mol
LogP4.96
Rot. Bonds3

About hexane;oxane

hexane;oxane (PubChem CID 70526646) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is hexane;oxane.

Molecular Properties

Compound Namehexane;oxane
PubChem CID70526646
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Namehexane;oxane
SMILESC1CCOCC1.C1CCOCC1.CCCCCC
InChIInChI=1S/C6H14.2C5H10O/c1-3-5-6-4-2;2*1-2-4-6-5-3-1/h3-6H2,1-2H3;2*1-5H2
InChIKeyZSRLIPIHSFEJQW-UHFFFAOYSA-N
XLogP4.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.96
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 hexane;oxane?
The IUPAC name of hexane;oxane (CID 70526646) is hexane;oxane.
What is the SMILES notation for hexane;oxane?
The canonical SMILES for hexane;oxane is C1CCOCC1.C1CCOCC1.CCCCCC.
What is the InChIKey of hexane;oxane?
The InChIKey is ZSRLIPIHSFEJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.2C5H10O/c1-3-5-6-4-2;2*1-2-4-6-5-3-1/h3-6H2,1-2H3;2*1-5H2.
What are the key properties of hexane;oxane?
hexane;oxane has a molecular weight of 258.45 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;oxane is sourced from PubChem (CID 70526646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).