2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one

C12H20O3 — CID 10987581

IUPAC2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC(C)C)C(C)(O)C1=O
InChIInChI=1S/C12H20O3/c1-5-6-7-9-10(13)12(4,14)11(9)15-8(2)3/h8,14H,5-7H2,1-4H3
InChIKeyDJKCPHXJAWMHEX-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds5

About 2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one

2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 10987581) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID10987581
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC(C)C)C(C)(O)C1=O
InChIInChI=1S/C12H20O3/c1-5-6-7-9-10(13)12(4,14)11(9)15-8(2)3/h8,14H,5-7H2,1-4H3
InChIKeyDJKCPHXJAWMHEX-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,14-dione
CID 118709295
2-Butyl-4-hydroxy-3-methoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
CID 14689913
CID 134876511
CID 134876511
4-Butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 14112420
4-Hydroxy-2-(6-methylhept-5-en-2-yl)-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 14563004
4-Butyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 15686146
2-Butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 14562978
2-Butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593189
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
3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one
CID 54123594
2-Cyclopropyl-3-ethoxy-4-hydroxycyclobut-2-en-1-one
CID 123940612

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one (CID 10987581) is 2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one is CCCCC1=C(OC(C)C)C(C)(O)C1=O.
What is the InChIKey of 2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is DJKCPHXJAWMHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-6-7-9-10(13)12(4,14)11(9)15-8(2)3/h8,14H,5-7H2,1-4H3.
What are the key properties of 2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 10987581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).