ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate

C14H24O4 — CID 11608567

IUPACethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate
SMILESCCOC(=O)C(C)(C)[C@H]1CCC[C@@H](CC(C)=O)O1
InChIInChI=1S/C14H24O4/c1-5-17-13(16)14(3,4)12-8-6-7-11(18-12)9-10(2)15/h11-12H,5-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyPTFDEFWYTYCVFN-NWDGAFQWSA-N
MW256.34 g/mol
LogP2.49
Rot. Bonds5

About ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate

ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate (PubChem CID 11608567) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate
PubChem CID11608567
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate
SMILESCCOC(=O)C(C)(C)[C@H]1CCC[C@@H](CC(C)=O)O1
InChIInChI=1S/C14H24O4/c1-5-17-13(16)14(3,4)12-8-6-7-11(18-12)9-10(2)15/h11-12H,5-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyPTFDEFWYTYCVFN-NWDGAFQWSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl cyclohexane-1,1-dicarboxylate
CID 249270
Cyclohexanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester
CID 227357
1,15-Diethyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 11223278
1-(2-Methoxyethyl)-2-oxocyclohexanecarboxylic acid, ethyl ester
CID 317559
2-Methyl-2-(oxan-2-yl)propanoic acid
CID 84717449
Diethyl ethyl(pentyl)propanedioate
CID 223299
Ethyl 2-oxo-1-propylcyclohexanecarboxylate
CID 223393
2-(3,3-Dimethyloxan-2-yl)acetic acid
CID 138040312
Ethyl 2-(oxan-2-yl)-3-oxobutanoate
CID 12000322
3,3-Dimethyl-1-(oxan-2-yl)butan-2-one
CID 12955156
Diethyl dodecyl(methyl)propanedioate
CID 15573740
Diisopropyl cyclo-hexanedicarboxylate
CID 28916877

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate (CID 11608567) is ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate is CCOC(=O)C(C)(C)[C@H]1CCC[C@@H](CC(C)=O)O1.
What is the InChIKey of ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate?
The InChIKey is PTFDEFWYTYCVFN-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-17-13(16)14(3,4)12-8-6-7-11(18-12)9-10(2)15/h11-12H,5-9H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate?
ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate has a molecular weight of 256.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate is sourced from PubChem (CID 11608567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).