pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate

C13H18O4 — CID 11831475

IUPACpent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
SMILESC=CCCCOC(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C13H18O4/c1-4-5-6-7-16-12(15)11-8-10(14)9-13(2,3)17-11/h4,8H,1,5-7,9H2,2-3H3
InChIKeySERMYFYNUABVIL-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds5

About pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate

pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate (PubChem CID 11831475) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate.

Molecular Properties

Compound Namepent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
PubChem CID11831475
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namepent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
SMILESC=CCCCOC(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C13H18O4/c1-4-5-6-7-16-12(15)11-8-10(14)9-13(2,3)17-11/h4,8H,1,5-7,9H2,2-3H3
InChIKeySERMYFYNUABVIL-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Butopyronoxyl
CID 10760
Ethyl 2,2-dimethyl-4-oxo-3,4-dihydro-2h-pyran-6-carboxylate
CID 225938
Methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 2763379
2-Acetoxy-3-methoxy-2-methyl-cyclohexadienon
CID 12868274
2,5-Diethyl 4-oxo-4H-pyran-2,5-dicarboxylate
CID 73212109
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
Di(methoxycarbonyl)pyran-4-one
CID 129794252
(5S,9S)-4-methoxy-9-methyl-1-oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 135040962
ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
CID 135075603
ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate
CID 139123822
[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 164685492
2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
CID 7004186

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The IUPAC name of pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate (CID 11831475) is pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate.
What is the SMILES notation for pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The canonical SMILES for pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate is C=CCCCOC(=O)C1=CC(=O)CC(C)(C)O1.
What is the InChIKey of pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The InChIKey is SERMYFYNUABVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-6-7-16-12(15)11-8-10(14)9-13(2,3)17-11/h4,8H,1,5-7,9H2,2-3H3.
What are the key properties of pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate is sourced from PubChem (CID 11831475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).