ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate

C14H20O4 — CID 164685671

IUPACethyl 6-oxo-3,4-dipropylpyran-2-carboxylate
SMILESCCCc1cc(=O)oc(C(=O)OCC)c1CCC
InChIInChI=1S/C14H20O4/c1-4-7-10-9-12(15)18-13(11(10)8-5-2)14(16)17-6-3/h9H,4-8H2,1-3H3
InChIKeySEFDXTDDZHFTDY-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.72
Rot. Bonds6

About ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate

ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate (PubChem CID 164685671) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-3,4-dipropylpyran-2-carboxylate
PubChem CID164685671
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 6-oxo-3,4-dipropylpyran-2-carboxylate
SMILESCCCc1cc(=O)oc(C(=O)OCC)c1CCC
InChIInChI=1S/C14H20O4/c1-4-7-10-9-12(15)18-13(11(10)8-5-2)14(16)17-6-3/h9H,4-8H2,1-3H3
InChIKeySEFDXTDDZHFTDY-UHFFFAOYSA-N
XLogP2.72
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
4-Heptyl-6-methylpyran-2-one
CID 44344275
4-Hexyl-6-methylpyran-2-one
CID 44344277
6-Methyl-4-octylpyran-2-one
CID 44344393
ethyl (E)-2-acetyloxynon-2-enoate
CID 21632749
ethyl (Z)-3-(cyclohexen-1-yl)-3-fluoro-2-methoxyprop-2-enoate
CID 10823229
Ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate
CID 14516685
4-Butyl-5,6-diethyl-2H-pyran-2-one
CID 6422992
4-Butyl-5,6-dipropyl-2H-pyran-2-one
CID 6424529
4-Butyl-5-ethyl-6-methylpyran-2-one
CID 139840441
Ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate
CID 45076193
CitraL Oxalat
CID 129890498

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate?
The IUPAC name of ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate (CID 164685671) is ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate.
What is the SMILES notation for ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate?
The canonical SMILES for ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate is CCCc1cc(=O)oc(C(=O)OCC)c1CCC.
What is the InChIKey of ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate?
The InChIKey is SEFDXTDDZHFTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-7-10-9-12(15)18-13(11(10)8-5-2)14(16)17-6-3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate?
ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-3,4-dipropylpyran-2-carboxylate is sourced from PubChem (CID 164685671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).