4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid

C12H18O5 — CID 157334291

IUPAC4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)C1CCOC2(CC2)C1
InChIInChI=1S/C12H18O5/c1-16-10(13)6-9(11(14)15)8-2-5-17-12(7-8)3-4-12/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyJMUBKSOYVUYYNZ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.21
Rot. Bonds4

About 4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid

4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid (PubChem CID 157334291) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid
PubChem CID157334291
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)C1CCOC2(CC2)C1
InChIInChI=1S/C12H18O5/c1-16-10(13)6-9(11(14)15)8-2-5-17-12(7-8)3-4-12/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyJMUBKSOYVUYYNZ-UHFFFAOYSA-N
XLogP1.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Acaranoic acid
CID 101967122
5,5-Dimethyl-6-oxaspiro[2.5]octane-1-carboxylic acid
CID 64137839
2-[(2S,3R,4R,5S)-4,6-bis(carboxymethyl)-5-fluoro-2-methyloxan-3-yl]acetic acid
CID 151373180
3-[(2S,3R,4R,5S,6S)-4,5-bis(2-carboxyethyl)-6-fluoro-2-methyloxan-3-yl]propanoic acid
CID 176204555
(6R)-6-[(1R,2R)-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]oxan-2-one
CID 10867334
(6S)-6-[(1R,2R)-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]oxan-2-one
CID 10998026
(6R)-6-[(1S,2S)-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]oxan-2-one
CID 11367649
Diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate
CID 15569790
Diethyl 2-(1-hydroxycyclohexyl)cyclopropane-1,1-dicarboxylate
CID 129742310
Dipropyl 2-(1-hydroxycyclohexyl)cyclopropane-1,1-dicarboxylate
CID 129742501
7,7-Di-methyl-1,8-dioxaspiro-[4,5]decan-3,4-dicarboxylic
CID 129873356
7,7-Dimethyl-1,8-dioxaspiro[4,5]decan-4-carboxylic
CID 129873727

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid?
The IUPAC name of 4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid (CID 157334291) is 4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid is COC(=O)CC(C(=O)O)C1CCOC2(CC2)C1.
What is the InChIKey of 4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid?
The InChIKey is JMUBKSOYVUYYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-16-10(13)6-9(11(14)15)8-2-5-17-12(7-8)3-4-12/h8-9H,2-7H2,1H3,(H,14,15).
What are the key properties of 4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid?
4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid has a molecular weight of 242.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(4-oxaspiro[2.5]octan-7-yl)-4-oxobutanoic acid is sourced from PubChem (CID 157334291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).