ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate

C15H20O7 — CID 87412030

IUPACethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate
SMILESCCCCOc1c(C2OC(C)O2)occ(C(=O)OCC)c1=O
InChIInChI=1S/C15H20O7/c1-4-6-7-19-12-11(16)10(14(17)18-5-2)8-20-13(12)15-21-9(3)22-15/h8-9,15H,4-7H2,1-3H3
InChIKeyNQIHMGDZUOGGST-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.39
Rot. Bonds7

About ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate

ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate (PubChem CID 87412030) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate
PubChem CID87412030
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Nameethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate
SMILESCCCCOc1c(C2OC(C)O2)occ(C(=O)OCC)c1=O
InChIInChI=1S/C15H20O7/c1-4-6-7-19-12-11(16)10(14(17)18-5-2)8-20-13(12)15-21-9(3)22-15/h8-9,15H,4-7H2,1-3H3
InChIKeyNQIHMGDZUOGGST-UHFFFAOYSA-N
XLogP2.39
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate with MolForge

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Related Compounds

3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
CID 87411877
diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate
CID 130359984
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 4-acetyl-5-methylfuran-3-carboxylate
CID 135057105
ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate
CID 70669561
ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate
CID 118016887
ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate
CID 90323058
ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
CID 90328484
5-O-ethyl 2-O-methyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
CID 129129992
ethyl 4-(3-aminopropoxy)-6-(4-methyl-1,3-dioxetan-2-yl)pyridine-2-carboxylate
CID 71136905
dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate
CID 141236274

Frequently Asked Questions

What is the IUPAC name of ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate?
The IUPAC name of ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate (CID 87412030) is ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate is CCCCOc1c(C2OC(C)O2)occ(C(=O)OCC)c1=O.
What is the InChIKey of ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate?
The InChIKey is NQIHMGDZUOGGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7/c1-4-6-7-19-12-11(16)10(14(17)18-5-2)8-20-13(12)15-21-9(3)22-15/h8-9,15H,4-7H2,1-3H3.
What are the key properties of ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate?
ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate is sourced from PubChem (CID 87412030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).