1-ethoxybutane-1,3-diol

C6H14O3 — CID 20870845

IUPAC1-ethoxybutane-1,3-diol
SMILESCCOC(O)CC(C)O
InChIInChI=1S/C6H14O3/c1-3-9-6(8)4-5(2)7/h5-8H,3-4H2,1-2H3
InChIKeyCKESJTPIFYVZDX-UHFFFAOYSA-N
MW134.17 g/mol
LogP0.11
Rot. Bonds4

About 1-ethoxybutane-1,3-diol

1-ethoxybutane-1,3-diol (PubChem CID 20870845) has the molecular formula C6H14O3 and a molecular weight of 134.17 g/mol. Its IUPAC name is 1-ethoxybutane-1,3-diol.

Molecular Properties

Compound Name1-ethoxybutane-1,3-diol
PubChem CID20870845
Molecular FormulaC6H14O3
Molecular Weight134.17 g/mol
Exact Mass134.09
IUPAC Name1-ethoxybutane-1,3-diol
SMILESCCOC(O)CC(C)O
InChIInChI=1S/C6H14O3/c1-3-9-6(8)4-5(2)7/h5-8H,3-4H2,1-2H3
InChIKeyCKESJTPIFYVZDX-UHFFFAOYSA-N
XLogP0.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.17
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 159597367
CID 159597367
tris(pentane-2,4-diol);ruthenium
CID 5231187
strontium;1-ethoxyethanol;hydride
CID 174472576
1-ethoxyethanol;N-methylmethanamine
CID 18941772
ethanamine;1-ethoxyethanol
CID 20501270
1,3-diethoxy-2-methylpropane-1,3-diol
CID 162410705
iron(2+);bis(pentane-2,4-diol)
CID 161218003
palladium;bis(pentane-2,4-diol)
CID 58773675
europium;tetrakis(pentane-2,4-diol)
CID 59946569
copper bis(pentane-2,4-diol)
CID 135036707
carbanide;1-ethoxy-4,4-dimethylpentane-1,3-diol;1-methoxy-4,4-dimethylpentane-1,3-diol;bis(titanium(2+))
CID 157312660
1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol
CID 23556407

Frequently Asked Questions

What is the IUPAC name of 1-ethoxybutane-1,3-diol?
The IUPAC name of 1-ethoxybutane-1,3-diol (CID 20870845) is 1-ethoxybutane-1,3-diol.
What is the SMILES notation for 1-ethoxybutane-1,3-diol?
The canonical SMILES for 1-ethoxybutane-1,3-diol is CCOC(O)CC(C)O.
What is the InChIKey of 1-ethoxybutane-1,3-diol?
The InChIKey is CKESJTPIFYVZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-3-9-6(8)4-5(2)7/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-ethoxybutane-1,3-diol?
1-ethoxybutane-1,3-diol has a molecular weight of 134.17 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxybutane-1,3-diol is sourced from PubChem (CID 20870845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).