3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid

C24H26O7 — CID 166437376

IUPAC3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid
SMILESCOC(=O)C(CC(=O)O)(CC(C(=O)CCc1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C24H26O7/c1-30-22(28)24(16-21(26)27,23(29)31-2)15-19(18-11-7-4-8-12-18)20(25)14-13-17-9-5-3-6-10-17/h3-12,19H,13-16H2,1-2H3,(H,26,27)
InChIKeyNIJWAFYLOXXLFV-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.17
Rot. Bonds11

About 3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid

3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid (PubChem CID 166437376) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid.

Molecular Properties

Compound Name3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid
PubChem CID166437376
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid
SMILESCOC(=O)C(CC(=O)O)(CC(C(=O)CCc1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C24H26O7/c1-30-22(28)24(16-21(26)27,23(29)31-2)15-19(18-11-7-4-8-12-18)20(25)14-13-17-9-5-3-6-10-17/h3-12,19H,13-16H2,1-2H3,(H,26,27)
InChIKeyNIJWAFYLOXXLFV-UHFFFAOYSA-N
XLogP3.17
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.17
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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Related Compounds

methyl 5-oxo-2,7-diphenylheptanoate
CID 177492008
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
4-hydroxy-1-phenylhexan-3-one
CID 103453087
2-methoxy-1,5-diphenylpentan-3-one
CID 50994790
(3-oxo-2,5-diphenylpentyl) 1-ethylcyclopropane-1-carboxylate
CID 56991904
methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
CID 12034293
(1-bromo-2-oxo-4-phenylbutyl) dimethyl phosphate
CID 88780381
methyl 2-acetamido-3-oxo-5-phenylpentanoate
CID 19019941
(1R)-1-hydroxy-1-(4-methoxyphenyl)-4-phenylbutan-2-one
CID 135044338
4-bromo-1-phenylpentan-3-one
CID 121216753
4-ethyl-1-phenylhexan-3-one
CID 71072308
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid?
The IUPAC name of 3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid (CID 166437376) is 3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid.
What is the SMILES notation for 3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid?
The canonical SMILES for 3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid is COC(=O)C(CC(=O)O)(CC(C(=O)CCc1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of 3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid?
The InChIKey is NIJWAFYLOXXLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O7/c1-30-22(28)24(16-21(26)27,23(29)31-2)15-19(18-11-7-4-8-12-18)20(25)14-13-17-9-5-3-6-10-17/h3-12,19H,13-16H2,1-2H3,(H,26,27).
What are the key properties of 3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid?
3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid has a molecular weight of 426.47 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methoxycarbonyl)-6-oxo-5,8-diphenyloctanoic acid is sourced from PubChem (CID 166437376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).