4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid

C14H20O7 — CID 59000329

IUPAC4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid
SMILESCC1C(=O)OC(=O)C1[C@@H](C)C(C)(C)OC(=O)CCC(=O)O
InChIInChI=1S/C14H20O7/c1-7-11(13(19)20-12(7)18)8(2)14(3,4)21-10(17)6-5-9(15)16/h7-8,11H,5-6H2,1-4H3,(H,15,16)/t7?,8-,11?/m1/s1
InChIKeyBCZOTGOBSBVVHW-JKDSDDBFSA-N
MW300.31 g/mol
LogP1.14
Rot. Bonds6

About 4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid

4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 59000329) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid
PubChem CID59000329
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid
SMILESCC1C(=O)OC(=O)C1[C@@H](C)C(C)(C)OC(=O)CCC(=O)O
InChIInChI=1S/C14H20O7/c1-7-11(13(19)20-12(7)18)8(2)14(3,4)21-10(17)6-5-9(15)16/h7-8,11H,5-6H2,1-4H3,(H,15,16)/t7?,8-,11?/m1/s1
InChIKeyBCZOTGOBSBVVHW-JKDSDDBFSA-N
XLogP1.14
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid (CID 59000329) is 4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid is CC1C(=O)OC(=O)C1[C@@H](C)C(C)(C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is BCZOTGOBSBVVHW-JKDSDDBFSA-N. The full InChI is InChI=1S/C14H20O7/c1-7-11(13(19)20-12(7)18)8(2)14(3,4)21-10(17)6-5-9(15)16/h7-8,11H,5-6H2,1-4H3,(H,15,16)/t7?,8-,11?/m1/s1.
What are the key properties of 4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid?
4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 59000329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).