4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one

C16H28O4 — CID 155931920

IUPAC4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
SMILESCCCCC1(O)C(=O)C(OC(C)(C)C)=C1OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-8-9-10-16(18)12(17)11(19-14(2,3)4)13(16)20-15(5,6)7/h18H,8-10H2,1-7H3
InChIKeyRSZPBNPTTLXRIK-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.33
Rot. Bonds5

About 4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one

4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one (PubChem CID 155931920) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
PubChem CID155931920
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
SMILESCCCCC1(O)C(=O)C(OC(C)(C)C)=C1OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-8-9-10-16(18)12(17)11(19-14(2,3)4)13(16)20-15(5,6)7/h18H,8-10H2,1-7H3
InChIKeyRSZPBNPTTLXRIK-UHFFFAOYSA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Diethoxy-4-hydroxy-4-(2-methylallyl)cyclobut-2-en-1-one
CID 394535
4-Hydroxy-2-(1-hydroxybutyl)-2,5-dimethylfuran-3(2H)-one
CID 103579
4-Butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 14112420
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
4-Ethyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 155932016
2-Butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 14562978
2,3-Dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one
CID 19751793
3-Butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione
CID 22910851
2,3-Dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one
CID 22910855
Magnesium;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hexane;bromide
CID 88432579
Magnesium;1-bromohexane;2,3-dibutoxy-4-hexyl-4-hydroxycyclobut-2-en-1-one;hydride
CID 173346663

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The IUPAC name of 4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one (CID 155931920) is 4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one.
What is the SMILES notation for 4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The canonical SMILES for 4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one is CCCCC1(O)C(=O)C(OC(C)(C)C)=C1OC(C)(C)C.
What is the InChIKey of 4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The InChIKey is RSZPBNPTTLXRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-8-9-10-16(18)12(17)11(19-14(2,3)4)13(16)20-15(5,6)7/h18H,8-10H2,1-7H3.
What are the key properties of 4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one has a molecular weight of 284.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one is sourced from PubChem (CID 155931920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).