3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C11H16O3 — CID 10932368

IUPAC3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCCCCc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-4-5-6-8-9(12)10(13)11(8)14-7(2)3/h7H,4-6H2,1-3H3
InChIKeyHKKUKXJOFCQNTD-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.41
Rot. Bonds5

About 3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 10932368) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID10932368
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCCCCc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C11H16O3/c1-4-5-6-8-9(12)10(13)11(8)14-7(2)3/h7H,4-6H2,1-3H3
InChIKeyHKKUKXJOFCQNTD-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione 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-Dimethoxy-5-methyl-6-pentyl-1,4-benzoquinone
CID 21519503
3-Butyl-4-methoxycyclobut-3-ene-1,2-dione
CID 13658705
3-Isopropoxy-4-(2-isopropoxy-3,4-dioxo-cyclobuten-1-yl)cyclobut-3-ene-1,2-dione
CID 389266
6-Decyl-2-ethoxy-3-methoxy-5-methyl-1,4-benzoquinone
CID 192663
6-Decyl-3-ethoxy-2-methoxy-5-methyl-1,4-benzoquinone
CID 192664
6-Decyl-2,3-diethoxy-5-methyl-1,4-benzoquinone
CID 195271
3-Butyl-4-ethoxy-3-cyclobutene-1,2-dione
CID 10261751
CID 134876272
CID 134876272
3-[(2-Methylpropan-2-yl)oxy]-4-propylcyclobut-3-ene-1,2-dione
CID 11019785
2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one
CID 12933200
3-Methoxy-4-undecylcyclobut-3-ene-1,2-dione
CID 85586437
3-Cyclohexyl-4-isopropoxycyclobuten-1,2-dione
CID 86164786

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 10932368) is 3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CCCCc1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of 3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is HKKUKXJOFCQNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-6-8-9(12)10(13)11(8)14-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 196.25 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10932368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).