ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate

C16H26O4 — CID 102596020

IUPACethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate
SMILESCCCC[C@H]1C(C(=O)OCC)=C(C)OC(=O)[C@@H]1CCC
InChIInChI=1S/C16H26O4/c1-5-8-10-12-13(9-6-2)15(17)20-11(4)14(12)16(18)19-7-3/h12-13H,5-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyWXHCODSHHQEEBB-CHWSQXEVSA-N
MW282.38 g/mol
LogP3.60
Rot. Bonds7

About ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate

ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate (PubChem CID 102596020) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate
PubChem CID102596020
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate
SMILESCCCC[C@H]1C(C(=O)OCC)=C(C)OC(=O)[C@@H]1CCC
InChIInChI=1S/C16H26O4/c1-5-8-10-12-13(9-6-2)15(17)20-11(4)14(12)16(18)19-7-3/h12-13H,5-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyWXHCODSHHQEEBB-CHWSQXEVSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-Heptyl-4,5,13,14-tetramethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
CID 44142951
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
Dimethyl 2-cyclohexyl-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
CID 15833735
4,5,13,14-Tetramethyl-9-pentan-2-yl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
CID 44202064
[(4aS,9aS)-3-(acetyloxymethyl)-4a-methyl-8-oxo-4,5,6,7,9,9a-hexahydro-1H-xanthen-2-yl]methyl acetate
CID 101782339
Benzopyran-3-carboxylic acid, (4H)-1-5,6,7,8-tetrahydro-2,4,4,7-tetramethyl-, ethyl ester
CID 140399
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2-ethylhexyl ester
CID 91704265
3-Ethoxycarbonyl-4-hydroxycyclohex-3-ene-1-carboxylic acid
CID 54687838
methyl (2R,4R)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506617
methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506618
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 102596022
5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate
CID 102596029

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate (CID 102596020) is ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate is CCCC[C@H]1C(C(=O)OCC)=C(C)OC(=O)[C@@H]1CCC.
What is the InChIKey of ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate?
The InChIKey is WXHCODSHHQEEBB-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-8-10-12-13(9-6-2)15(17)20-11(4)14(12)16(18)19-7-3/h12-13H,5-10H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate?
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 102596020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).