(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C10H18O4 — CID 58818226

IUPAC(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESC[C@@H](CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O4/c1-7(9(12)13)5-6-8(11)14-10(2,3)4/h7H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyVNKZWBDCRSFNCP-ZETCQYMHSA-N
MW202.25 g/mol
LogP1.83
Rot. Bonds4

About (2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 58818226) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID58818226
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESC[C@@H](CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O4/c1-7(9(12)13)5-6-8(11)14-10(2,3)4/h7H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyVNKZWBDCRSFNCP-ZETCQYMHSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-methylpentanoate
CID 14724205
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607
tert-butyl (4R)-4-aminopentanoate
CID 58781983
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
(2R)-2-(3-methylpentanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931624
2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58996824
[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 87355325
2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid
CID 18418070
(2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931636
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 58818226) is (2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is C[C@@H](CCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is VNKZWBDCRSFNCP-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(9(12)13)5-6-8(11)14-10(2,3)4/h7H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 58818226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).