4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one

C10H16O3 — CID 132532613

IUPAC4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
SMILESCCCCC1(O)C(=O)C(C)=C1OC
InChIInChI=1S/C10H16O3/c1-4-5-6-10(12)8(11)7(2)9(10)13-3/h12H,4-6H2,1-3H3
InChIKeyFJIHWTHCVRUHNF-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.41
Rot. Bonds4

About 4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one

4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one (PubChem CID 132532613) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
PubChem CID132532613
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
SMILESCCCCC1(O)C(=O)C(C)=C1OC
InChIInChI=1S/C10H16O3/c1-4-5-6-10(12)8(11)7(2)9(10)13-3/h12H,4-6H2,1-3H3
InChIKeyFJIHWTHCVRUHNF-UHFFFAOYSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Butyl-4-hydroxy-3-methoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
CID 14689913
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
4-(Cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 121003403
4-Butyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 155931920
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
4-Butyl-2-ethenyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 9991204
(4S,5R)-4-hydroxy-5-methoxy-2,3,4,5-tetramethylcyclopent-2-en-1-one
CID 10058204
4-Hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10512083
2-Ethenyl-4-hydroxy-3-methoxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 10607845

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
The IUPAC name of 4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one (CID 132532613) is 4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one.
What is the SMILES notation for 4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
The canonical SMILES for 4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one is CCCCC1(O)C(=O)C(C)=C1OC.
What is the InChIKey of 4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
The InChIKey is FJIHWTHCVRUHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-6-10(12)8(11)7(2)9(10)13-3/h12H,4-6H2,1-3H3.
What are the key properties of 4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one is sourced from PubChem (CID 132532613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).