1-butoxy-2-ethylhexan-1-ol

C12H26O2 — CID 56980529

IUPAC1-butoxy-2-ethylhexan-1-ol
SMILESCCCCOC(O)C(CC)CCCC
InChIInChI=1S/C12H26O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h11-13H,4-10H2,1-3H3
InChIKeyLCWUULUMFLCCJZ-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.34
Rot. Bonds9

About 1-butoxy-2-ethylhexan-1-ol

1-butoxy-2-ethylhexan-1-ol (PubChem CID 56980529) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 1-butoxy-2-ethylhexan-1-ol.

Molecular Properties

Compound Name1-butoxy-2-ethylhexan-1-ol
PubChem CID56980529
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name1-butoxy-2-ethylhexan-1-ol
SMILESCCCCOC(O)C(CC)CCCC
InChIInChI=1S/C12H26O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h11-13H,4-10H2,1-3H3
InChIKeyLCWUULUMFLCCJZ-UHFFFAOYSA-N
XLogP3.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-ethylhexan-1-ol?
The IUPAC name of 1-butoxy-2-ethylhexan-1-ol (CID 56980529) is 1-butoxy-2-ethylhexan-1-ol.
What is the SMILES notation for 1-butoxy-2-ethylhexan-1-ol?
The canonical SMILES for 1-butoxy-2-ethylhexan-1-ol is CCCCOC(O)C(CC)CCCC.
What is the InChIKey of 1-butoxy-2-ethylhexan-1-ol?
The InChIKey is LCWUULUMFLCCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-butoxy-2-ethylhexan-1-ol?
1-butoxy-2-ethylhexan-1-ol has a molecular weight of 202.34 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-ethylhexan-1-ol is sourced from PubChem (CID 56980529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).