1-hexoxyhexane

C12H26O — CID 8198

IUPAC1-hexoxyhexane
SMILESCCCCCCOCCCCCC
InChIInChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyBPIUIOXAFBGMNB-UHFFFAOYSA-N
MW186.34 g/mol
LogP4.16
Rot. Bonds10

About 1-hexoxyhexane

1-hexoxyhexane (PubChem CID 8198) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 1-hexoxyhexane.

Molecular Properties

Compound Name1-hexoxyhexane
PubChem CID8198
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name1-hexoxyhexane
SMILESCCCCCCOCCCCCC
InChIInChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyBPIUIOXAFBGMNB-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 54.16
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 1-hexoxyhexane?
The IUPAC name of 1-hexoxyhexane (CID 8198) is 1-hexoxyhexane.
What is the SMILES notation for 1-hexoxyhexane?
The canonical SMILES for 1-hexoxyhexane is CCCCCCOCCCCCC.
What is the InChIKey of 1-hexoxyhexane?
The InChIKey is BPIUIOXAFBGMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1-hexoxyhexane?
1-hexoxyhexane has a molecular weight of 186.34 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxyhexane is sourced from PubChem (CID 8198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).