3-ethoxyheptane-1,7-diol

C9H20O3 — CID 57097049

IUPAC3-ethoxyheptane-1,7-diol
SMILESCCOC(CCO)CCCCO
InChIInChI=1S/C9H20O3/c1-2-12-9(6-8-11)5-3-4-7-10/h9-11H,2-8H2,1H3
InChIKeyKJMOLKPUKUJTJD-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.94
Rot. Bonds8

About 3-ethoxyheptane-1,7-diol

3-ethoxyheptane-1,7-diol (PubChem CID 57097049) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-ethoxyheptane-1,7-diol.

Molecular Properties

Compound Name3-ethoxyheptane-1,7-diol
PubChem CID57097049
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name3-ethoxyheptane-1,7-diol
SMILESCCOC(CCO)CCCCO
InChIInChI=1S/C9H20O3/c1-2-12-9(6-8-11)5-3-4-7-10/h9-11H,2-8H2,1H3
InChIKeyKJMOLKPUKUJTJD-UHFFFAOYSA-N
XLogP0.94
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-ethoxyheptan-1-ol
CID 15053038
4-ethoxyoctan-1-ol
CID 21254369
9-ethoxyoctadecane
CID 87148376
(2S)-2-ethoxybutane-1,4-diol
CID 89342985
(5S)-5-(methoxymethoxy)hexadecan-1-ol
CID 134973522
12-butoxyoctadecan-1-ol
CID 139752074
5-docosan-5-yloxypentan-1-ol
CID 139884775
12-methoxyoctadecan-1-ol
CID 18347175
5-ethoxynonane
CID 91187482
2-docosan-10-yloxyethanol
CID 173141834
4-ethoxydodecane;sulfuric acid
CID 87841741
dimethyl 3-ethoxypentanedioate;3-ethoxypentane-1,5-diol;methane
CID 159144629

Frequently Asked Questions

What is the IUPAC name of 3-ethoxyheptane-1,7-diol?
The IUPAC name of 3-ethoxyheptane-1,7-diol (CID 57097049) is 3-ethoxyheptane-1,7-diol.
What is the SMILES notation for 3-ethoxyheptane-1,7-diol?
The canonical SMILES for 3-ethoxyheptane-1,7-diol is CCOC(CCO)CCCCO.
What is the InChIKey of 3-ethoxyheptane-1,7-diol?
The InChIKey is KJMOLKPUKUJTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-2-12-9(6-8-11)5-3-4-7-10/h9-11H,2-8H2,1H3.
What are the key properties of 3-ethoxyheptane-1,7-diol?
3-ethoxyheptane-1,7-diol has a molecular weight of 176.26 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxyheptane-1,7-diol is sourced from PubChem (CID 57097049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).