dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate

C20H30O4 — CID 118088376

IUPACdipropyl 2-(3-methyl-1-phenylbutyl)propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)C(CC(C)C)c1ccccc1
InChIInChI=1S/C20H30O4/c1-5-12-23-19(21)18(20(22)24-13-6-2)17(14-15(3)4)16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3
InChIKeyGIUPNWYIRXGCSA-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.34
Rot. Bonds10

About dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate

dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate (PubChem CID 118088376) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate.

Molecular Properties

Compound Namedipropyl 2-(3-methyl-1-phenylbutyl)propanedioate
PubChem CID118088376
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namedipropyl 2-(3-methyl-1-phenylbutyl)propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)C(CC(C)C)c1ccccc1
InChIInChI=1S/C20H30O4/c1-5-12-23-19(21)18(20(22)24-13-6-2)17(14-15(3)4)16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3
InChIKeyGIUPNWYIRXGCSA-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl (2R)-2-phenylpropanoate
CID 14926551
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
CID 132540270
dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid
CID 175354186
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
phosphanyl 2,5-dimethyl-3-phenylhexanoate
CID 174384212
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
propyl 2-benzamidopropanoate
CID 71628004

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate?
The IUPAC name of dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate (CID 118088376) is dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate.
What is the SMILES notation for dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate?
The canonical SMILES for dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate is CCCOC(=O)C(C(=O)OCCC)C(CC(C)C)c1ccccc1.
What is the InChIKey of dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate?
The InChIKey is GIUPNWYIRXGCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-12-23-19(21)18(20(22)24-13-6-2)17(14-15(3)4)16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3.
What are the key properties of dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate?
dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate is sourced from PubChem (CID 118088376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).