2-butoxyhexane

C10H22O — CID 20545595

IUPAC2-butoxyhexane
SMILESCCCCOC(C)CCCC
InChIInChI=1S/C10H22O/c1-4-6-8-10(3)11-9-7-5-2/h10H,4-9H2,1-3H3
InChIKeyVKOPMFNQJLLQMI-UHFFFAOYSA-N
MW158.28 g/mol
LogP3.38
Rot. Bonds7

About 2-butoxyhexane

2-butoxyhexane (PubChem CID 20545595) has the molecular formula C10H22O and a molecular weight of 158.28 g/mol. Its IUPAC name is 2-butoxyhexane.

Molecular Properties

Compound Name2-butoxyhexane
PubChem CID20545595
Molecular FormulaC10H22O
Molecular Weight158.28 g/mol
Exact Mass158.17
IUPAC Name2-butoxyhexane
SMILESCCCCOC(C)CCCC
InChIInChI=1S/C10H22O/c1-4-6-8-10(3)11-9-7-5-2/h10H,4-9H2,1-3H3
InChIKeyVKOPMFNQJLLQMI-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.28
LogP ≤ 53.38
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 2-butoxyhexane?
The IUPAC name of 2-butoxyhexane (CID 20545595) is 2-butoxyhexane.
What is the SMILES notation for 2-butoxyhexane?
The canonical SMILES for 2-butoxyhexane is CCCCOC(C)CCCC.
What is the InChIKey of 2-butoxyhexane?
The InChIKey is VKOPMFNQJLLQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O/c1-4-6-8-10(3)11-9-7-5-2/h10H,4-9H2,1-3H3.
What are the key properties of 2-butoxyhexane?
2-butoxyhexane has a molecular weight of 158.28 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyhexane is sourced from PubChem (CID 20545595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).