3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid

C12H18O8 — CID 91333916

IUPAC3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid
SMILESCOC(=O)CC(C)(C(=O)O)C(C(=O)OC)C(C)C(=O)O
InChIInChI=1S/C12H18O8/c1-6(9(14)15)8(10(16)20-4)12(2,11(17)18)5-7(13)19-3/h6,8H,5H2,1-4H3,(H,14,15)(H,17,18)
InChIKeyZZQRBRKPRLYUJP-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.15
Rot. Bonds7

About 3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid

3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid (PubChem CID 91333916) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid
PubChem CID91333916
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid
SMILESCOC(=O)CC(C)(C(=O)O)C(C(=O)OC)C(C)C(=O)O
InChIInChI=1S/C12H18O8/c1-6(9(14)15)8(10(16)20-4)12(2,11(17)18)5-7(13)19-3/h6,8H,5H2,1-4H3,(H,14,15)(H,17,18)
InChIKeyZZQRBRKPRLYUJP-UHFFFAOYSA-N
XLogP0.15
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
CID 159806764
trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
CID 12898019
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
2-hydroxy-2-methylpropanoic acid;methyl 2-hydroxypropanoate
CID 159015634
4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61142963
4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214917
methyl 3,3-dimethylpentanoate
CID 3757207
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658
methyl 3,3,5-trimethylhex-4-enoate
CID 22322855
methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868
(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 101406945

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid?
The IUPAC name of 3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid (CID 91333916) is 3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid.
What is the SMILES notation for 3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid?
The canonical SMILES for 3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid is COC(=O)CC(C)(C(=O)O)C(C(=O)OC)C(C)C(=O)O.
What is the InChIKey of 3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid?
The InChIKey is ZZQRBRKPRLYUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-6(9(14)15)8(10(16)20-4)12(2,11(17)18)5-7(13)19-3/h6,8H,5H2,1-4H3,(H,14,15)(H,17,18).
What are the key properties of 3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid?
3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid has a molecular weight of 290.27 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid is sourced from PubChem (CID 91333916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).