2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one

C14H22O3 — CID 101072504

IUPAC2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
SMILESC=C(C)C1(O)C(=O)C(CCCC)=C1OC(C)C
InChIInChI=1S/C14H22O3/c1-6-7-8-11-12(15)14(16,9(2)3)13(11)17-10(4)5/h10,16H,2,6-8H2,1,3-5H3
InChIKeyOKGJVYFYZGGPBF-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds6

About 2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one

2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one (PubChem CID 101072504) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
PubChem CID101072504
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
SMILESC=C(C)C1(O)C(=O)C(CCCC)=C1OC(C)C
InChIInChI=1S/C14H22O3/c1-6-7-8-11-12(15)14(16,9(2)3)13(11)17-10(4)5/h10,16H,2,6-8H2,1,3-5H3
InChIKeyOKGJVYFYZGGPBF-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,7,14-trione
CID 118709293
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,14-dione
CID 118709295
2,3-Diethoxy-4-hydroxy-4-(2-methylallyl)cyclobut-2-en-1-one
CID 394535
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-(Cyclohexen-1-yl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 121003403
4-(2-Bicyclo[2.2.1]hepta-2,5-dienyl)-2-tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 134873649
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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The IUPAC name of 2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one (CID 101072504) is 2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one is C=C(C)C1(O)C(=O)C(CCCC)=C1OC(C)C.
What is the InChIKey of 2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
The InChIKey is OKGJVYFYZGGPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-7-8-11-12(15)14(16,9(2)3)13(11)17-10(4)5/h10,16H,2,6-8H2,1,3-5H3.
What are the key properties of 2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one?
2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one is sourced from PubChem (CID 101072504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).