diethyl 2-(4-phenylbutyl)propanedioate

C17H24O4 — CID 10661321

IUPACdiethyl 2-(4-phenylbutyl)propanedioate
SMILESCCOC(=O)C(CCCCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-3-20-16(18)15(17(19)21-4-2)13-9-8-12-14-10-6-5-7-11-14/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3
InChIKeyOQGLUHKCABNXMG-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.14
Rot. Bonds9

About diethyl 2-(4-phenylbutyl)propanedioate

diethyl 2-(4-phenylbutyl)propanedioate (PubChem CID 10661321) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl 2-(4-phenylbutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-phenylbutyl)propanedioate
PubChem CID10661321
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl 2-(4-phenylbutyl)propanedioate
SMILESCCOC(=O)C(CCCCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-3-20-16(18)15(17(19)21-4-2)13-9-8-12-14-10-6-5-7-11-14/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3
InChIKeyOQGLUHKCABNXMG-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.14
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

(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate
CID 14435905
diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate
CID 139768120
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
2-(8-phenyloctyl)propanedioic acid
CID 20544236
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate
CID 175282193
2-butan-2-yloxycarbonyl-7-phenylheptanoic acid
CID 70548779
ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
CID 23047741
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
CID 24766229

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-phenylbutyl)propanedioate?
The IUPAC name of diethyl 2-(4-phenylbutyl)propanedioate (CID 10661321) is diethyl 2-(4-phenylbutyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-phenylbutyl)propanedioate?
The canonical SMILES for diethyl 2-(4-phenylbutyl)propanedioate is CCOC(=O)C(CCCCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-phenylbutyl)propanedioate?
The InChIKey is OQGLUHKCABNXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-20-16(18)15(17(19)21-4-2)13-9-8-12-14-10-6-5-7-11-14/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of diethyl 2-(4-phenylbutyl)propanedioate?
diethyl 2-(4-phenylbutyl)propanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-phenylbutyl)propanedioate is sourced from PubChem (CID 10661321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).