(3R)-3,5-dimethoxy-5-oxopentanoic acid

C7H12O5 — CID 14895219

IUPAC(3R)-3,5-dimethoxy-5-oxopentanoic acid
SMILESCOC(=O)C[C@@H](CC(=O)O)OC
InChIInChI=1S/C7H12O5/c1-11-5(3-6(8)9)4-7(10)12-2/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m1/s1
InChIKeySEQJFZVAGVYXGO-RXMQYKEDSA-N
MW176.17 g/mol
LogP0.04
Rot. Bonds5

About (3R)-3,5-dimethoxy-5-oxopentanoic acid

(3R)-3,5-dimethoxy-5-oxopentanoic acid (PubChem CID 14895219) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (3R)-3,5-dimethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-3,5-dimethoxy-5-oxopentanoic acid
PubChem CID14895219
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(3R)-3,5-dimethoxy-5-oxopentanoic acid
SMILESCOC(=O)C[C@@H](CC(=O)O)OC
InChIInChI=1S/C7H12O5/c1-11-5(3-6(8)9)4-7(10)12-2/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m1/s1
InChIKeySEQJFZVAGVYXGO-RXMQYKEDSA-N
XLogP0.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methoxy-5-oxohexanoate
CID 166967447
5-methoxy-5-oxo-3-pentoxypentanoic acid
CID 87950220
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
(3S)-3-methoxyhexanedioic acid
CID 12636073
3-methoxy-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]butanoic acid
CID 103158193
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 138040133
4-methoxyhexan-2-one;3-methoxypentanoic acid
CID 157200389
4-O-tert-butyl 1-O-methyl 2-methoxybutanedioate;3,5-dimethoxy-5-oxopentanoic acid;dimethyl 3-methoxypentanedioate;4-O-ethyl 1-O-methyl 2-methoxybutanedioate;1-O-ethyl 5-O-methyl 3-methoxypentanedioate;1-O-methyl 4-O-propan-2-yl 2-methoxybutanedioate;1-O-methyl 5-O-propan-2-yl 3-methoxypentanedioate
CID 158458890
3-methoxy-4-(sulfamoylamino)butanoic acid
CID 103153567
3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 103153021
3-methoxy-4-(methylsulfamoylamino)butanoic acid
CID 103153444

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5-dimethoxy-5-oxopentanoic acid?
The IUPAC name of (3R)-3,5-dimethoxy-5-oxopentanoic acid (CID 14895219) is (3R)-3,5-dimethoxy-5-oxopentanoic acid.
What is the SMILES notation for (3R)-3,5-dimethoxy-5-oxopentanoic acid?
The canonical SMILES for (3R)-3,5-dimethoxy-5-oxopentanoic acid is COC(=O)C[C@@H](CC(=O)O)OC.
What is the InChIKey of (3R)-3,5-dimethoxy-5-oxopentanoic acid?
The InChIKey is SEQJFZVAGVYXGO-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12O5/c1-11-5(3-6(8)9)4-7(10)12-2/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m1/s1.
What are the key properties of (3R)-3,5-dimethoxy-5-oxopentanoic acid?
(3R)-3,5-dimethoxy-5-oxopentanoic acid has a molecular weight of 176.17 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5-dimethoxy-5-oxopentanoic acid is sourced from PubChem (CID 14895219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).