ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate

C19H32O4 — CID 59445839

IUPACethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
SMILESCCCCCCCCCC[C@@H]1C(=O)OC(C(=O)OCC)=C[C@@H]1C
InChIInChI=1S/C19H32O4/c1-4-6-7-8-9-10-11-12-13-16-15(3)14-17(23-18(16)20)19(21)22-5-2/h14-16H,4-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyYJDDBAYOTJSZFB-HOTGVXAUSA-N
MW324.46 g/mol
LogP4.77
Rot. Bonds11

About ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate

ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate (PubChem CID 59445839) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
PubChem CID59445839
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Nameethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
SMILESCCCCCCCCCC[C@@H]1C(=O)OC(C(=O)OCC)=C[C@@H]1C
InChIInChI=1S/C19H32O4/c1-4-6-7-8-9-10-11-12-13-16-15(3)14-17(23-18(16)20)19(21)22-5-2/h14-16H,4-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyYJDDBAYOTJSZFB-HOTGVXAUSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nikkol VC-IP
CID 10260680
Hexadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089169
Octadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089170
Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
2,2-Dimethyl-tetradecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089181
Icosanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089182
Octadecanoic acid 5-isobutyryloxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089185
Hexadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266372
Tetrakis(2-hexyldecyl) ascorbate
CID 76191235
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate
CID 15024570
Diethyl 4-cyclohexyl-2-fluoro-3,4-dihydropyran-2,6-dicarboxylate
CID 73673686

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate?
The IUPAC name of ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate (CID 59445839) is ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate?
The canonical SMILES for ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate is CCCCCCCCCC[C@@H]1C(=O)OC(C(=O)OCC)=C[C@@H]1C.
What is the InChIKey of ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate?
The InChIKey is YJDDBAYOTJSZFB-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-6-7-8-9-10-11-12-13-16-15(3)14-17(23-18(16)20)19(21)22-5-2/h14-16H,4-13H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate?
ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate has a molecular weight of 324.46 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate is sourced from PubChem (CID 59445839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).