ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate

C10H16O4 — CID 102567624

IUPACethyl 6,6-dimethyl-4-oxooxane-2-carboxylate
SMILESCCOC(=O)C1CC(=O)CC(C)(C)O1
InChIInChI=1S/C10H16O4/c1-4-13-9(12)8-5-7(11)6-10(2,3)14-8/h8H,4-6H2,1-3H3
InChIKeyAMYOKSDUBPEXAB-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.08
Rot. Bonds2

About ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate

ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate (PubChem CID 102567624) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-4-oxooxane-2-carboxylate
PubChem CID102567624
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 6,6-dimethyl-4-oxooxane-2-carboxylate
SMILESCCOC(=O)C1CC(=O)CC(C)(C)O1
InChIInChI=1S/C10H16O4/c1-4-13-9(12)8-5-7(11)6-10(2,3)14-8/h8H,4-6H2,1-3H3
InChIKeyAMYOKSDUBPEXAB-UHFFFAOYSA-N
XLogP1.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Oxaspiro(2,5)octane-2-carboxylic acid, tert-butyl ester
CID 52521
Ethyl 2-methyl-4-oxooxane-2-carboxylate
CID 85638718
2,2-Diethyl4-oxooxane-2,2-dicarboxylate
CID 12809666
Diethyl (1-ethoxy-2-oxopentyl)propanedioate
CID 45382052
Diethyl (1-ethoxy-4-methyl-2-oxopentyl)propanedioate
CID 45382054
methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate
CID 132536293
methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate
CID 132536304
methyl (2S,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate
CID 139260409
methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate
CID 139260410
2-Methoxy-3,3-difluoro-4-oxo-6-methylheptanoic acid methyl ester
CID 15828585
2-(6'-Methoxycarbonyl-5'-methyl-2'-tetrahydropyranyl)propionic acid methyl ester
CID 543794
dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate
CID 12546460

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate (CID 102567624) is ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate is CCOC(=O)C1CC(=O)CC(C)(C)O1.
What is the InChIKey of ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate?
The InChIKey is AMYOKSDUBPEXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-13-9(12)8-5-7(11)6-10(2,3)14-8/h8H,4-6H2,1-3H3.
What are the key properties of ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate?
ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-4-oxooxane-2-carboxylate is sourced from PubChem (CID 102567624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).