2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid

C18H20O7 — CID 54265099

IUPAC2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid
SMILESCCC(c1ccccc1)C(C(=O)O)C(C(=O)O)C1C(=O)OC(=O)C1C
InChIInChI=1S/C18H20O7/c1-3-11(10-7-5-4-6-8-10)13(15(19)20)14(16(21)22)12-9(2)17(23)25-18(12)24/h4-9,11-14H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRGEZJFVAAATCBZ-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.92
Rot. Bonds7

About 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid

2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid (PubChem CID 54265099) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid.

Molecular Properties

Compound Name2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid
PubChem CID54265099
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid
SMILESCCC(c1ccccc1)C(C(=O)O)C(C(=O)O)C1C(=O)OC(=O)C1C
InChIInChI=1S/C18H20O7/c1-3-11(10-7-5-4-6-8-10)13(15(19)20)14(16(21)22)12-9(2)17(23)25-18(12)24/h4-9,11-14H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRGEZJFVAAATCBZ-UHFFFAOYSA-N
XLogP1.92
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-(1-phenylpropyl)butanedioic acid
CID 20603732
1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;2-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione
CID 159317238
3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione
CID 20781539
3-methyl-4-(2-phenylpropyl)oxolane-2,5-dione
CID 21351325
5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid
CID 23557998
3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid
CID 158674108
3,4-diphenylhexanoic acid
CID 153127747
2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid
CID 58764588
2-[1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-phenylpentanoate
CID 176598663
(2S)-2-bromo-3-(4-phenylphenyl)pentanoic acid
CID 139912765
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
3-hexan-3-yl-4-methyloxolane-2,5-dione
CID 90441665

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid?
The IUPAC name of 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid (CID 54265099) is 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid.
What is the SMILES notation for 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid?
The canonical SMILES for 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid is CCC(c1ccccc1)C(C(=O)O)C(C(=O)O)C1C(=O)OC(=O)C1C.
What is the InChIKey of 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid?
The InChIKey is RGEZJFVAAATCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7/c1-3-11(10-7-5-4-6-8-10)13(15(19)20)14(16(21)22)12-9(2)17(23)25-18(12)24/h4-9,11-14H,3H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid?
2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid has a molecular weight of 348.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid is sourced from PubChem (CID 54265099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).