dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate

C22H34O4 — CID 18344467

IUPACdibutyl 2-methyl-3-(1-phenylpropyl)butanedioate
SMILESCCCCOC(=O)C(C)C(C(=O)OCCCC)C(CC)c1ccccc1
InChIInChI=1S/C22H34O4/c1-5-8-15-25-21(23)17(4)20(22(24)26-16-9-6-2)19(7-3)18-13-11-10-12-14-18/h10-14,17,19-20H,5-9,15-16H2,1-4H3
InChIKeyKCCSQBZFDGAAPA-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.12
Rot. Bonds12

About dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate

dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate (PubChem CID 18344467) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate.

Molecular Properties

Compound Namedibutyl 2-methyl-3-(1-phenylpropyl)butanedioate
PubChem CID18344467
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namedibutyl 2-methyl-3-(1-phenylpropyl)butanedioate
SMILESCCCCOC(=O)C(C)C(C(=O)OCCCC)C(CC)c1ccccc1
InChIInChI=1S/C22H34O4/c1-5-8-15-25-21(23)17(4)20(22(24)26-16-9-6-2)19(7-3)18-13-11-10-12-14-18/h10-14,17,19-20H,5-9,15-16H2,1-4H3
InChIKeyKCCSQBZFDGAAPA-UHFFFAOYSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2-(1-phenylpropyl)propanedioate;propanedioic acid
CID 175354186
pentyl (2S)-2-phenylpropanoate
CID 70845237
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid
CID 58764588
nonyl 2-phenylbutanoate
CID 91710335
butyl N-(1-phenylethyl)carbamate
CID 571821
hexyl (2R)-2-phenylbutanoate
CID 10729236
propyl (2R)-2-phenylpropanoate
CID 14926551
1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate
CID 174413839

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate?
The IUPAC name of dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate (CID 18344467) is dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate.
What is the SMILES notation for dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate?
The canonical SMILES for dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate is CCCCOC(=O)C(C)C(C(=O)OCCCC)C(CC)c1ccccc1.
What is the InChIKey of dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate?
The InChIKey is KCCSQBZFDGAAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-8-15-25-21(23)17(4)20(22(24)26-16-9-6-2)19(7-3)18-13-11-10-12-14-18/h10-14,17,19-20H,5-9,15-16H2,1-4H3.
What are the key properties of dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate?
dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate has a molecular weight of 362.51 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate is sourced from PubChem (CID 18344467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).