(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid

C13H22O6 — CID 54163012

IUPAC(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid
SMILESC[C@H](C[C@@H](C)C(=O)OCOC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H22O6/c1-8(10(14)15)6-9(2)11(16)18-7-19-12(17)13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,15)/t8-,9-/m1/s1
InChIKeyOPSSNMAHWTVVPX-RKDXNWHRSA-N
MW274.31 g/mol
LogP1.82
Rot. Bonds6

About (2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid

(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid (PubChem CID 54163012) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid
PubChem CID54163012
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid
SMILESC[C@H](C[C@@H](C)C(=O)OCOC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H22O6/c1-8(10(14)15)6-9(2)11(16)18-7-19-12(17)13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,15)/t8-,9-/m1/s1
InChIKeyOPSSNMAHWTVVPX-RKDXNWHRSA-N
XLogP1.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 142436448
5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid
CID 123687139
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
methylcarbamoyloxymethyl 2,2-dimethylpropanoate
CID 126555369
2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid
CID 159632713
4-amino-2-methylpentanoic acid
CID 22105024
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid
CID 58903316
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of (2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid (CID 54163012) is (2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for (2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for (2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid is C[C@H](C[C@@H](C)C(=O)OCOC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid?
The InChIKey is OPSSNMAHWTVVPX-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H22O6/c1-8(10(14)15)6-9(2)11(16)18-7-19-12(17)13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,15)/t8-,9-/m1/s1.
What are the key properties of (2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid?
(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid has a molecular weight of 274.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 54163012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).