diethyl 2-(4-butylphenyl)propanedioate

C17H24O4 — CID 14527868

IUPACdiethyl 2-(4-butylphenyl)propanedioate
SMILESCCCCc1ccc(C(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C17H24O4/c1-4-7-8-13-9-11-14(12-10-13)15(16(18)20-5-2)17(19)21-6-3/h9-12,15H,4-8H2,1-3H3
InChIKeyWNQFWQSWSJTRTJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.24
Rot. Bonds8

About diethyl 2-(4-butylphenyl)propanedioate

diethyl 2-(4-butylphenyl)propanedioate (PubChem CID 14527868) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl 2-(4-butylphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-butylphenyl)propanedioate
PubChem CID14527868
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl 2-(4-butylphenyl)propanedioate
SMILESCCCCc1ccc(C(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C17H24O4/c1-4-7-8-13-9-11-14(12-10-13)15(16(18)20-5-2)17(19)21-6-3/h9-12,15H,4-8H2,1-3H3
InChIKeyWNQFWQSWSJTRTJ-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.24
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

diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
2-(4-butylphenyl)propanamide
CID 90926449
sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
CID 139263957
ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
CID 170885040
ethyl 2-amino-2-(4-propylphenyl)acetate
CID 116947143
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
2-bromo-2-(4-butylphenyl)acetic acid
CID 122539824
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
butylbenzene;ethyl carbamate
CID 175305774
ethyl 2-(4-butylphenoxy)-2,2-difluoroacetate
CID 113322624
2-(4-butylphenyl)ethyl acetate
CID 91655434
ethyl 4-octylbenzoate
CID 19591720

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-butylphenyl)propanedioate?
The IUPAC name of diethyl 2-(4-butylphenyl)propanedioate (CID 14527868) is diethyl 2-(4-butylphenyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-butylphenyl)propanedioate?
The canonical SMILES for diethyl 2-(4-butylphenyl)propanedioate is CCCCc1ccc(C(C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-(4-butylphenyl)propanedioate?
The InChIKey is WNQFWQSWSJTRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-7-8-13-9-11-14(12-10-13)15(16(18)20-5-2)17(19)21-6-3/h9-12,15H,4-8H2,1-3H3.
What are the key properties of diethyl 2-(4-butylphenyl)propanedioate?
diethyl 2-(4-butylphenyl)propanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-butylphenyl)propanedioate is sourced from PubChem (CID 14527868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).