1-(diethoxymethoxy)butane-1,1-diol

C9H20O5 — CID 146020758

IUPAC1-(diethoxymethoxy)butane-1,1-diol
SMILESCCCC(O)(O)OC(OCC)OCC
InChIInChI=1S/C9H20O5/c1-4-7-9(10,11)14-8(12-5-2)13-6-3/h8,10-11H,4-7H2,1-3H3
InChIKeyZITCHLQHMKHUOH-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.80
Rot. Bonds8

About 1-(diethoxymethoxy)butane-1,1-diol

1-(diethoxymethoxy)butane-1,1-diol (PubChem CID 146020758) has the molecular formula C9H20O5 and a molecular weight of 208.25 g/mol. Its IUPAC name is 1-(diethoxymethoxy)butane-1,1-diol.

Molecular Properties

Compound Name1-(diethoxymethoxy)butane-1,1-diol
PubChem CID146020758
Molecular FormulaC9H20O5
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Name1-(diethoxymethoxy)butane-1,1-diol
SMILESCCCC(O)(O)OC(OCC)OCC
InChIInChI=1S/C9H20O5/c1-4-7-9(10,11)14-8(12-5-2)13-6-3/h8,10-11H,4-7H2,1-3H3
InChIKeyZITCHLQHMKHUOH-UHFFFAOYSA-N
XLogP0.80
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate
CID 88604727
[ethoxy(methoxy)methoxy]ethane
CID 20564684
1-(2,2-diethoxyethylamino)-2-methylpentan-2-ol
CID 106292529
diethoxymethyl dihydrogen phosphite
CID 18623123
1-amino-4,4-diethoxybutane-1,1-diol
CID 143659867
2-ethoxy-2-(methylamino)ethanol
CID 57110099
1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 135188098
1,1,2-triethoxypentan-1-ol
CID 87881189
2,3-diethoxybutane;ethane-1,2-diol
CID 158153184
[[ethoxy(methoxy)methoxy]-methoxymethoxy]ethane
CID 22011246
butane-1,1,1-triol;hydrochloride
CID 140976874
2-ethoxy-3,3-dimethylbutanenitrile
CID 66073387

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxymethoxy)butane-1,1-diol?
The IUPAC name of 1-(diethoxymethoxy)butane-1,1-diol (CID 146020758) is 1-(diethoxymethoxy)butane-1,1-diol.
What is the SMILES notation for 1-(diethoxymethoxy)butane-1,1-diol?
The canonical SMILES for 1-(diethoxymethoxy)butane-1,1-diol is CCCC(O)(O)OC(OCC)OCC.
What is the InChIKey of 1-(diethoxymethoxy)butane-1,1-diol?
The InChIKey is ZITCHLQHMKHUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5/c1-4-7-9(10,11)14-8(12-5-2)13-6-3/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 1-(diethoxymethoxy)butane-1,1-diol?
1-(diethoxymethoxy)butane-1,1-diol has a molecular weight of 208.25 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxymethoxy)butane-1,1-diol is sourced from PubChem (CID 146020758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).