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

C13H18O2 — CID 10798326

IUPAC3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
SMILESC=CCCC1=C(C=C(C)C)C(=O)C1OC
InChIInChI=1S/C13H18O2/c1-5-6-7-10-11(8-9(2)3)12(14)13(10)15-4/h5,8,13H,1,6-7H2,2-4H3
InChIKeyYYYACKINJGNGNJ-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.81
Rot. Bonds5

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

3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one (PubChem CID 10798326) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
PubChem CID10798326
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
SMILESC=CCCC1=C(C=C(C)C)C(=O)C1OC
InChIInChI=1S/C13H18O2/c1-5-6-7-10-11(8-9(2)3)12(14)13(10)15-4/h5,8,13H,1,6-7H2,2-4H3
InChIKeyYYYACKINJGNGNJ-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-But-3-enyl-2-(2-methylprop-1-enyl)-4-trimethylsilyloxycyclobut-2-en-1-one
CID 10706768
(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 134864916
4,4-dimethoxy-2-methyl-3-[(Z)-pent-3-enyl]cyclobut-2-en-1-one
CID 10375827
6-butyl-3,4-dimethyl-2H-pyran-5-one
CID 69346729
1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone
CID 70313568
1-methoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 70459192
2,3-Dimethyl-6-octoxycyclohexa-2,4-dien-1-one
CID 141339516
3-acetyl-5-methylidene-3,4-dihydro-1H-isochromen-8-one
CID 141810658
(5E)-5-ethenyl-4-propoxyocta-5,7-dien-3-one
CID 144482455
5-But-2-enyl-6-methoxycyclohexa-2,4-dien-1-one
CID 173320236
3-Butyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 9990698
4,4-dimethoxy-2-methyl-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one
CID 10013346

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The IUPAC name of 3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one (CID 10798326) is 3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one.
What is the SMILES notation for 3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The canonical SMILES for 3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one is C=CCCC1=C(C=C(C)C)C(=O)C1OC.
What is the InChIKey of 3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The InChIKey is YYYACKINJGNGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-6-7-10-11(8-9(2)3)12(14)13(10)15-4/h5,8,13H,1,6-7H2,2-4H3.
What are the key properties of 3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-4-methoxy-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one is sourced from PubChem (CID 10798326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).