dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate

C22H34O4 — CID 141391925

IUPACdibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
SMILESCCCCOC(=O)C(Cc1ccccc1)(CC(C)C)C(=O)OCCCC
InChIInChI=1S/C22H34O4/c1-5-7-14-25-20(23)22(16-18(3)4,21(24)26-15-8-6-2)17-19-12-10-9-11-13-19/h9-13,18H,5-8,14-17H2,1-4H3
InChIKeyJRFOJBPPKLZCBN-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.95
Rot. Bonds12

About dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate

dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate (PubChem CID 141391925) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate.

Molecular Properties

Compound Namedibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
PubChem CID141391925
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namedibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
SMILESCCCCOC(=O)C(Cc1ccccc1)(CC(C)C)C(=O)OCCCC
InChIInChI=1S/C22H34O4/c1-5-7-14-25-20(23)22(16-18(3)4,21(24)26-15-8-6-2)17-19-12-10-9-11-13-19/h9-13,18H,5-8,14-17H2,1-4H3
InChIKeyJRFOJBPPKLZCBN-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.95
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

dipentyl 2-benzyl-2-(3-methylbutyl)propanedioate
CID 141391876
butyl 2-benzyl-2-butylhexanoate
CID 57035745
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099
butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide
CID 173460947
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate?
The IUPAC name of dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate (CID 141391925) is dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate.
What is the SMILES notation for dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate?
The canonical SMILES for dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate is CCCCOC(=O)C(Cc1ccccc1)(CC(C)C)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate?
The InChIKey is JRFOJBPPKLZCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-7-14-25-20(23)22(16-18(3)4,21(24)26-15-8-6-2)17-19-12-10-9-11-13-19/h9-13,18H,5-8,14-17H2,1-4H3.
What are the key properties of dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate?
dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate has a molecular weight of 362.51 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate is sourced from PubChem (CID 141391925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).