dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid

C23H34O8 — CID 175354186

IUPACdibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid
SMILESCCCCOC(=O)C(C(=O)OCCCC)C(CC)c1ccccc1.O=C(O)CC(=O)O
InChIInChI=1S/C20H30O4.C3H4O4/c1-4-7-14-23-19(21)18(20(22)24-15-8-5-2)17(6-3)16-12-10-9-11-13-16;4-2(5)1-3(6)7/h9-13,17-18H,4-8,14-15H2,1-3H3;1H2,(H,4,5)(H,6,7)
InChIKeyRWIKOXDXULVLLN-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.03
Rot. Bonds13

About dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid

dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid (PubChem CID 175354186) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid.

Molecular Properties

Compound Namedibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid
PubChem CID175354186
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Namedibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid
SMILESCCCCOC(=O)C(C(=O)OCCCC)C(CC)c1ccccc1.O=C(O)CC(=O)O
InChIInChI=1S/C20H30O4.C3H4O4/c1-4-7-14-23-19(21)18(20(22)24-15-8-5-2)17(6-3)16-12-10-9-11-13-16;4-2(5)1-3(6)7/h9-13,17-18H,4-8,14-15H2,1-3H3;1H2,(H,4,5)(H,6,7)
InChIKeyRWIKOXDXULVLLN-UHFFFAOYSA-N
XLogP4.03
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate
CID 18344467
butyl N-(1-phenylethyl)carbamate
CID 571821
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
pentyl (2S)-2-phenylpropanoate
CID 70845237
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate
CID 118088376
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid?
The IUPAC name of dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid (CID 175354186) is dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid.
What is the SMILES notation for dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid?
The canonical SMILES for dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid is CCCCOC(=O)C(C(=O)OCCCC)C(CC)c1ccccc1.O=C(O)CC(=O)O.
What is the InChIKey of dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid?
The InChIKey is RWIKOXDXULVLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4.C3H4O4/c1-4-7-14-23-19(21)18(20(22)24-15-8-5-2)17(6-3)16-12-10-9-11-13-16;4-2(5)1-3(6)7/h9-13,17-18H,4-8,14-15H2,1-3H3;1H2,(H,4,5)(H,6,7).
What are the key properties of dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid?
dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid has a molecular weight of 438.52 g/mol, XLogP of 4.03, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid is sourced from PubChem (CID 175354186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).