3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one

C13H18O2 — CID 10632112

IUPAC3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
SMILESC=CCCC1=C(C=C(C)C)C(=O)C1(C)O
InChIInChI=1S/C13H18O2/c1-5-6-7-11-10(8-9(2)3)12(14)13(11,4)15/h5,8,15H,1,6-7H2,2-4H3
InChIKeyVLTBVOADCYVPKL-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.55
Rot. Bonds4

About 3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one

3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one (PubChem CID 10632112) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
PubChem CID10632112
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
SMILESC=CCCC1=C(C=C(C)C)C(=O)C1(C)O
InChIInChI=1S/C13H18O2/c1-5-6-7-11-10(8-9(2)3)12(14)13(11,4)15/h5,8,15H,1,6-7H2,2-4H3
InChIKeyVLTBVOADCYVPKL-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,6S)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one
CID 25750965
Acremine A
CID 11447472
(4S,6R)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methylcyclohex-2-en-1-one
CID 11736278
Acrimine B
CID 11356526
2-Cyclohexen-1-one, 6-hydroxy-3-methyl-6-(1-methylethenyl)-, (6S)-
CID 10820955
(2S,6Z)-2-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
CID 170988611
(+)-euroticin I
CID 170990415
(-)-euroticin I
CID 170990416
(E,4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-enone
CID 71467238
2,5-Di-t-butyl-6-hydroxy-6-methylcyclohexa-2,4-dienone
CID 5336483
(4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one
CID 123925443
3,5-Ditert-butyl-6-hydroxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 134924990

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The IUPAC name of 3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one (CID 10632112) is 3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one.
What is the SMILES notation for 3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The canonical SMILES for 3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one is C=CCCC1=C(C=C(C)C)C(=O)C1(C)O.
What is the InChIKey of 3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The InChIKey is VLTBVOADCYVPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-6-7-11-10(8-9(2)3)12(14)13(11,4)15/h5,8,15H,1,6-7H2,2-4H3.
What are the key properties of 3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one is sourced from PubChem (CID 10632112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).