4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one

C12H20O4 — CID 14112420

IUPAC4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
SMILESCCCCC1(O)C(=O)C(OCC)=C1OCC
InChIInChI=1S/C12H20O4/c1-4-7-8-12(14)10(13)9(15-5-2)11(12)16-6-3/h14H,4-8H2,1-3H3
InChIKeyBRXALYIGNUSUFT-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.77
Rot. Bonds7

About 4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one

4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one (PubChem CID 14112420) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
PubChem CID14112420
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
SMILESCCCCC1(O)C(=O)C(OCC)=C1OCC
InChIInChI=1S/C12H20O4/c1-4-7-8-12(14)10(13)9(15-5-2)11(12)16-6-3/h14H,4-8H2,1-3H3
InChIKeyBRXALYIGNUSUFT-UHFFFAOYSA-N
XLogP1.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-Diethoxy-4-hydroxy-4-(2-methylallyl)cyclobut-2-en-1-one
CID 394535
Triacetylgalactal
CID 20576821
Triacetyl glucal
CID 22843480
1-[(2R,3R,4R)-4,6-bis(2-deuterioacetyl)-3,4-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-5-yl]-2-deuterioethanone
CID 129668213
4-Hydroxy-2-(1-hydroxybutyl)-2,5-dimethylfuran-3(2H)-one
CID 103579
4-Tert-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140279
4-Butyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 15686146
4-(Cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 121003403
Triacetyl-D-galactal
CID 129654787
4-Tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 134898043
4-Butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 155931920
4-Ethyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 155932016

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one (CID 14112420) is 4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one is CCCCC1(O)C(=O)C(OCC)=C1OCC.
What is the InChIKey of 4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
The InChIKey is BRXALYIGNUSUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-7-8-12(14)10(13)9(15-5-2)11(12)16-6-3/h14H,4-8H2,1-3H3.
What are the key properties of 4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one?
4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one has a molecular weight of 228.29 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 14112420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).