6-but-3-enyl-6-pent-4-enylpyran-2,5-dione

C14H18O3 — CID 101465611

IUPAC6-but-3-enyl-6-pent-4-enylpyran-2,5-dione
SMILESC=CCCCC1(CCC=C)OC(=O)C=CC1=O
InChIInChI=1S/C14H18O3/c1-3-5-7-11-14(10-6-4-2)12(15)8-9-13(16)17-14/h3-4,8-9H,1-2,5-7,10-11H2
InChIKeyNNQKJYQTINRJRT-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.73
Rot. Bonds7

About 6-but-3-enyl-6-pent-4-enylpyran-2,5-dione

6-but-3-enyl-6-pent-4-enylpyran-2,5-dione (PubChem CID 101465611) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 6-but-3-enyl-6-pent-4-enylpyran-2,5-dione.

Molecular Properties

Compound Name6-but-3-enyl-6-pent-4-enylpyran-2,5-dione
PubChem CID101465611
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name6-but-3-enyl-6-pent-4-enylpyran-2,5-dione
SMILESC=CCCCC1(CCC=C)OC(=O)C=CC1=O
InChIInChI=1S/C14H18O3/c1-3-5-7-11-14(10-6-4-2)12(15)8-9-13(16)17-14/h3-4,8-9H,1-2,5-7,10-11H2
InChIKeyNNQKJYQTINRJRT-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-Dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 14682045
2,6-Diallyl-2-acetoxy-cyclohexadienon
CID 129630025
(1-Hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 134994779
6-Methyl-6-(2-methylpropyl)pyran-2,5-dione
CID 135075805
[1-[(E)-but-2-enoyl]cyclohexyl] acetate
CID 121009874
7-Methylidene-6-oxaspiro[4.5]dec-8-en-10-one
CID 20695160
[1,2-Di(cyclopenten-1-yl)-1-oxopropan-2-yl] prop-2-enoate
CID 67938353
5-Acetyl-5-(2-methylprop-2-enyl)furan-2-one
CID 89028606
(1-ethylcyclohexyl) (E)-6-oxohept-2-enoate
CID 144994530
1-Oxaspiro[5.5]undec-3-ene-2,5-dione
CID 10888516
1-Oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 15059655
(15-Oxo-1-bicyclo[9.3.1]pentadeca-11,13-dienyl) acetate
CID 21598727

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-6-pent-4-enylpyran-2,5-dione?
The IUPAC name of 6-but-3-enyl-6-pent-4-enylpyran-2,5-dione (CID 101465611) is 6-but-3-enyl-6-pent-4-enylpyran-2,5-dione.
What is the SMILES notation for 6-but-3-enyl-6-pent-4-enylpyran-2,5-dione?
The canonical SMILES for 6-but-3-enyl-6-pent-4-enylpyran-2,5-dione is C=CCCCC1(CCC=C)OC(=O)C=CC1=O.
What is the InChIKey of 6-but-3-enyl-6-pent-4-enylpyran-2,5-dione?
The InChIKey is NNQKJYQTINRJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-5-7-11-14(10-6-4-2)12(15)8-9-13(16)17-14/h3-4,8-9H,1-2,5-7,10-11H2.
What are the key properties of 6-but-3-enyl-6-pent-4-enylpyran-2,5-dione?
6-but-3-enyl-6-pent-4-enylpyran-2,5-dione has a molecular weight of 234.29 g/mol, XLogP of 2.73, 7 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-pent-4-enylpyran-2,5-dione is sourced from PubChem (CID 101465611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).