5-ethoxy-5-ethyl-1-methoxyheptan-4-ol

C12H26O3 — CID 114855109

IUPAC5-ethoxy-5-ethyl-1-methoxyheptan-4-ol
SMILESCCOC(CC)(CC)C(O)CCCOC
InChIInChI=1S/C12H26O3/c1-5-12(6-2,15-7-3)11(13)9-8-10-14-4/h11,13H,5-10H2,1-4H3
InChIKeyVCOHUCKIBCKUNL-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.37
Rot. Bonds9

About 5-ethoxy-5-ethyl-1-methoxyheptan-4-ol

5-ethoxy-5-ethyl-1-methoxyheptan-4-ol (PubChem CID 114855109) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 5-ethoxy-5-ethyl-1-methoxyheptan-4-ol.

Molecular Properties

Compound Name5-ethoxy-5-ethyl-1-methoxyheptan-4-ol
PubChem CID114855109
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name5-ethoxy-5-ethyl-1-methoxyheptan-4-ol
SMILESCCOC(CC)(CC)C(O)CCCOC
InChIInChI=1S/C12H26O3/c1-5-12(6-2,15-7-3)11(13)9-8-10-14-4/h11,13H,5-10H2,1-4H3
InChIKeyVCOHUCKIBCKUNL-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-ethoxy-5-ethyl-1-methoxyheptan-4-ol?
The IUPAC name of 5-ethoxy-5-ethyl-1-methoxyheptan-4-ol (CID 114855109) is 5-ethoxy-5-ethyl-1-methoxyheptan-4-ol.
What is the SMILES notation for 5-ethoxy-5-ethyl-1-methoxyheptan-4-ol?
The canonical SMILES for 5-ethoxy-5-ethyl-1-methoxyheptan-4-ol is CCOC(CC)(CC)C(O)CCCOC.
What is the InChIKey of 5-ethoxy-5-ethyl-1-methoxyheptan-4-ol?
The InChIKey is VCOHUCKIBCKUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-5-12(6-2,15-7-3)11(13)9-8-10-14-4/h11,13H,5-10H2,1-4H3.
What are the key properties of 5-ethoxy-5-ethyl-1-methoxyheptan-4-ol?
5-ethoxy-5-ethyl-1-methoxyheptan-4-ol has a molecular weight of 218.34 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-ethyl-1-methoxyheptan-4-ol is sourced from PubChem (CID 114855109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).