2,2-diethoxy-3,4-dihydroxycyclobutan-1-one

C8H14O5 — CID 118574697

IUPAC2,2-diethoxy-3,4-dihydroxycyclobutan-1-one
SMILESCCOC1(OCC)C(=O)C(O)C1O
InChIInChI=1S/C8H14O5/c1-3-12-8(13-4-2)6(10)5(9)7(8)11/h5-6,9-10H,3-4H2,1-2H3
InChIKeyJUYOEXNKIWNATK-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.94
Rot. Bonds4

About 2,2-diethoxy-3,4-dihydroxycyclobutan-1-one

2,2-diethoxy-3,4-dihydroxycyclobutan-1-one (PubChem CID 118574697) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 2,2-diethoxy-3,4-dihydroxycyclobutan-1-one.

Molecular Properties

Compound Name2,2-diethoxy-3,4-dihydroxycyclobutan-1-one
PubChem CID118574697
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name2,2-diethoxy-3,4-dihydroxycyclobutan-1-one
SMILESCCOC1(OCC)C(=O)C(O)C1O
InChIInChI=1S/C8H14O5/c1-3-12-8(13-4-2)6(10)5(9)7(8)11/h5-6,9-10H,3-4H2,1-2H3
InChIKeyJUYOEXNKIWNATK-UHFFFAOYSA-N
XLogP-0.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.94
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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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-3,4-dihydroxycyclobutan-1-one?
The IUPAC name of 2,2-diethoxy-3,4-dihydroxycyclobutan-1-one (CID 118574697) is 2,2-diethoxy-3,4-dihydroxycyclobutan-1-one.
What is the SMILES notation for 2,2-diethoxy-3,4-dihydroxycyclobutan-1-one?
The canonical SMILES for 2,2-diethoxy-3,4-dihydroxycyclobutan-1-one is CCOC1(OCC)C(=O)C(O)C1O.
What is the InChIKey of 2,2-diethoxy-3,4-dihydroxycyclobutan-1-one?
The InChIKey is JUYOEXNKIWNATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-3-12-8(13-4-2)6(10)5(9)7(8)11/h5-6,9-10H,3-4H2,1-2H3.
What are the key properties of 2,2-diethoxy-3,4-dihydroxycyclobutan-1-one?
2,2-diethoxy-3,4-dihydroxycyclobutan-1-one has a molecular weight of 190.19 g/mol, XLogP of -0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-3,4-dihydroxycyclobutan-1-one is sourced from PubChem (CID 118574697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).