dibutyl 2-phenyl-2-propan-2-ylpropanedioate

C20H30O4 — CID 118088461

IUPACdibutyl 2-phenyl-2-propan-2-ylpropanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)(c1ccccc1)C(C)C
InChIInChI=1S/C20H30O4/c1-5-7-14-23-18(21)20(16(3)4,17-12-10-9-11-13-17)19(22)24-15-8-6-2/h9-13,16H,5-8,14-15H2,1-4H3
InChIKeyIWVOBNUZOGZRBL-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.27
Rot. Bonds10

About dibutyl 2-phenyl-2-propan-2-ylpropanedioate

dibutyl 2-phenyl-2-propan-2-ylpropanedioate (PubChem CID 118088461) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is dibutyl 2-phenyl-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namedibutyl 2-phenyl-2-propan-2-ylpropanedioate
PubChem CID118088461
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namedibutyl 2-phenyl-2-propan-2-ylpropanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)(c1ccccc1)C(C)C
InChIInChI=1S/C20H30O4/c1-5-7-14-23-18(21)20(16(3)4,17-12-10-9-11-13-17)19(22)24-15-8-6-2/h9-13,16H,5-8,14-15H2,1-4H3
InChIKeyIWVOBNUZOGZRBL-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

butyl 2,2-dibromo-2-phenylacetate
CID 67401521
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
CID 69369162
butyl 5-phenylnonan-5-yl carbonate
CID 174564437
dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
CID 141391925
butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate
CID 176571481
hexyl 3-methoxy-2,2-diphenylpropanoate
CID 137478928
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride
CID 27276
boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate
CID 69369426

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-phenyl-2-propan-2-ylpropanedioate?
The IUPAC name of dibutyl 2-phenyl-2-propan-2-ylpropanedioate (CID 118088461) is dibutyl 2-phenyl-2-propan-2-ylpropanedioate.
What is the SMILES notation for dibutyl 2-phenyl-2-propan-2-ylpropanedioate?
The canonical SMILES for dibutyl 2-phenyl-2-propan-2-ylpropanedioate is CCCCOC(=O)C(C(=O)OCCCC)(c1ccccc1)C(C)C.
What is the InChIKey of dibutyl 2-phenyl-2-propan-2-ylpropanedioate?
The InChIKey is IWVOBNUZOGZRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-7-14-23-18(21)20(16(3)4,17-12-10-9-11-13-17)19(22)24-15-8-6-2/h9-13,16H,5-8,14-15H2,1-4H3.
What are the key properties of dibutyl 2-phenyl-2-propan-2-ylpropanedioate?
dibutyl 2-phenyl-2-propan-2-ylpropanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-phenyl-2-propan-2-ylpropanedioate is sourced from PubChem (CID 118088461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).