6-but-3-enyl-6-prop-2-enylpyran-2,5-dione

C12H14O3 — CID 101465607

IUPAC6-but-3-enyl-6-prop-2-enylpyran-2,5-dione
SMILESC=CCCC1(CC=C)OC(=O)C=CC1=O
InChIInChI=1S/C12H14O3/c1-3-5-9-12(8-4-2)10(13)6-7-11(14)15-12/h3-4,6-7H,1-2,5,8-9H2
InChIKeyXGVMKWDIUCGARM-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.95
Rot. Bonds5

About 6-but-3-enyl-6-prop-2-enylpyran-2,5-dione

6-but-3-enyl-6-prop-2-enylpyran-2,5-dione (PubChem CID 101465607) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 6-but-3-enyl-6-prop-2-enylpyran-2,5-dione.

Molecular Properties

Compound Name6-but-3-enyl-6-prop-2-enylpyran-2,5-dione
PubChem CID101465607
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name6-but-3-enyl-6-prop-2-enylpyran-2,5-dione
SMILESC=CCCC1(CC=C)OC(=O)C=CC1=O
InChIInChI=1S/C12H14O3/c1-3-5-9-12(8-4-2)10(13)6-7-11(14)15-12/h3-4,6-7H,1-2,5,8-9H2
InChIKeyXGVMKWDIUCGARM-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351073
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
6-Ethyl-6-methylpyran-2,5-dione
CID 18365712
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
6-Oxo-1-(propan-2-yl)cyclohexa-2,4-dien-1-yl acetate
CID 71380227
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
2-Methyl-6-allyl-2-acetoxy-cyclohexadienon
CID 129630020
2,6-Diallyl-2-acetoxy-cyclohexadienon
CID 129630025
6-Methyl-6-propan-2-ylpyran-2,5-dione
CID 135075553
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
[(1S)-1-cyclopropyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 639373

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-6-prop-2-enylpyran-2,5-dione?
The IUPAC name of 6-but-3-enyl-6-prop-2-enylpyran-2,5-dione (CID 101465607) is 6-but-3-enyl-6-prop-2-enylpyran-2,5-dione.
What is the SMILES notation for 6-but-3-enyl-6-prop-2-enylpyran-2,5-dione?
The canonical SMILES for 6-but-3-enyl-6-prop-2-enylpyran-2,5-dione is C=CCCC1(CC=C)OC(=O)C=CC1=O.
What is the InChIKey of 6-but-3-enyl-6-prop-2-enylpyran-2,5-dione?
The InChIKey is XGVMKWDIUCGARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-5-9-12(8-4-2)10(13)6-7-11(14)15-12/h3-4,6-7H,1-2,5,8-9H2.
What are the key properties of 6-but-3-enyl-6-prop-2-enylpyran-2,5-dione?
6-but-3-enyl-6-prop-2-enylpyran-2,5-dione has a molecular weight of 206.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-6-prop-2-enylpyran-2,5-dione is sourced from PubChem (CID 101465607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).