7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid

C15H18O8 — CID 70297612

IUPAC7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid
SMILESCOC(=O)C(=O)C1C(=O)C(=O)C(CCCCCCC(=O)O)C1=O
InChIInChI=1S/C15H18O8/c1-23-15(22)14(21)10-11(18)8(12(19)13(10)20)6-4-2-3-5-7-9(16)17/h8,10H,2-7H2,1H3,(H,16,17)
InChIKeyLFMPQNTXQKMBIJ-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.11
Rot. Bonds9

About 7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid

7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid (PubChem CID 70297612) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is 7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid
PubChem CID70297612
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid
SMILESCOC(=O)C(=O)C1C(=O)C(=O)C(CCCCCCC(=O)O)C1=O
InChIInChI=1S/C15H18O8/c1-23-15(22)14(21)10-11(18)8(12(19)13(10)20)6-4-2-3-5-7-9(16)17/h8,10H,2-7H2,1H3,(H,16,17)
InChIKeyLFMPQNTXQKMBIJ-UHFFFAOYSA-N
XLogP0.11
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
methanol;tridecanedioic acid
CID 175511493
5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid
CID 176900201
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid (CID 70297612) is 7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid is COC(=O)C(=O)C1C(=O)C(=O)C(CCCCCCC(=O)O)C1=O.
What is the InChIKey of 7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid?
The InChIKey is LFMPQNTXQKMBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8/c1-23-15(22)14(21)10-11(18)8(12(19)13(10)20)6-4-2-3-5-7-9(16)17/h8,10H,2-7H2,1H3,(H,16,17).
What are the key properties of 7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid?
7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid has a molecular weight of 326.30 g/mol, XLogP of 0.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-methoxy-2-oxoacetyl)-2,4,5-trioxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70297612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).