6,6-diethoxy-3-ethylhexan-3-ol

C12H26O3 — CID 121007581

IUPAC6,6-diethoxy-3-ethylhexan-3-ol
SMILESCCOC(CCC(O)(CC)CC)OCC
InChIInChI=1S/C12H26O3/c1-5-12(13,6-2)10-9-11(14-7-3)15-8-4/h11,13H,5-10H2,1-4H3
InChIKeyQRDBONCGJBIZIK-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.72
Rot. Bonds9

About 6,6-diethoxy-3-ethylhexan-3-ol

6,6-diethoxy-3-ethylhexan-3-ol (PubChem CID 121007581) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 6,6-diethoxy-3-ethylhexan-3-ol.

Molecular Properties

Compound Name6,6-diethoxy-3-ethylhexan-3-ol
PubChem CID121007581
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name6,6-diethoxy-3-ethylhexan-3-ol
SMILESCCOC(CCC(O)(CC)CC)OCC
InChIInChI=1S/C12H26O3/c1-5-12(13,6-2)10-9-11(14-7-3)15-8-4/h11,13H,5-10H2,1-4H3
InChIKeyQRDBONCGJBIZIK-UHFFFAOYSA-N
XLogP2.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-diethoxy-3-ethylhexan-3-ol?
The IUPAC name of 6,6-diethoxy-3-ethylhexan-3-ol (CID 121007581) is 6,6-diethoxy-3-ethylhexan-3-ol.
What is the SMILES notation for 6,6-diethoxy-3-ethylhexan-3-ol?
The canonical SMILES for 6,6-diethoxy-3-ethylhexan-3-ol is CCOC(CCC(O)(CC)CC)OCC.
What is the InChIKey of 6,6-diethoxy-3-ethylhexan-3-ol?
The InChIKey is QRDBONCGJBIZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-5-12(13,6-2)10-9-11(14-7-3)15-8-4/h11,13H,5-10H2,1-4H3.
What are the key properties of 6,6-diethoxy-3-ethylhexan-3-ol?
6,6-diethoxy-3-ethylhexan-3-ol has a molecular weight of 218.34 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxy-3-ethylhexan-3-ol is sourced from PubChem (CID 121007581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).