3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one

C11H14O2 — CID 10487558

IUPAC3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one
SMILESC=CCCC1=C(C=C)C(=O)C1(C)O
InChIInChI=1S/C11H14O2/c1-4-6-7-9-8(5-2)10(12)11(9,3)13/h4-5,13H,1-2,6-7H2,3H3
InChIKeyFXEADSCAXDILCS-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.77
Rot. Bonds4

About 3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one

3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one (PubChem CID 10487558) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one
PubChem CID10487558
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one
SMILESC=CCCC1=C(C=C)C(=O)C1(C)O
InChIInChI=1S/C11H14O2/c1-4-6-7-9-8(5-2)10(12)11(9,3)13/h4-5,13H,1-2,6-7H2,3H3
InChIKeyFXEADSCAXDILCS-UHFFFAOYSA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.77
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

Acrimine B
CID 11356526
2-Cyclohexen-1-one, 6-hydroxy-3-methyl-6-(1-methylethenyl)-, (6S)-
CID 10820955
(+)-euroticin I
CID 170990415
(-)-euroticin I
CID 170990416
6-Hydroxy-2,5,6-trimethylcyclohexa-2,4-dien-1-one
CID 12264347
(7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one
CID 134993329
(E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one
CID 139248698
(5R)-5-hydroxy-2-[(Z)-3-hydroxy-3-methylbut-1-enyl]-5-methylcyclohex-2-ene-1,4-dione
CID 101747817
6-Hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione
CID 12768990
5-Hydroxy-2,3,5-trimethyl-4-methylidenecyclopent-2-en-1-one
CID 21785002
1-(5-Ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone
CID 19913863
6-Hydroxy-6-propylcyclohexa-2,4-dien-1-one
CID 57219040

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one?
The IUPAC name of 3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one (CID 10487558) is 3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one.
What is the SMILES notation for 3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one?
The canonical SMILES for 3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one is C=CCCC1=C(C=C)C(=O)C1(C)O.
What is the InChIKey of 3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one?
The InChIKey is FXEADSCAXDILCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-4-6-7-9-8(5-2)10(12)11(9,3)13/h4-5,13H,1-2,6-7H2,3H3.
What are the key properties of 3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one?
3-but-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.77, 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-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one is sourced from PubChem (CID 10487558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).