diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate

C17H24O5 — CID 2304715

IUPACdiethyl 2-[3-(4-methylphenoxy)propyl]propanedioate
SMILESCCOC(=O)C(CCCOc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H24O5/c1-4-20-16(18)15(17(19)21-5-2)7-6-12-22-14-10-8-13(3)9-11-14/h8-11,15H,4-7,12H2,1-3H3
InChIKeyRFOBXGHJUYJUKE-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.90
Rot. Bonds9

About diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate

diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate (PubChem CID 2304715) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(4-methylphenoxy)propyl]propanedioate
PubChem CID2304715
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namediethyl 2-[3-(4-methylphenoxy)propyl]propanedioate
SMILESCCOC(=O)C(CCCOc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H24O5/c1-4-20-16(18)15(17(19)21-5-2)7-6-12-22-14-10-8-13(3)9-11-14/h8-11,15H,4-7,12H2,1-3H3
InChIKeyRFOBXGHJUYJUKE-UHFFFAOYSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Octinoxate
CID 5355130
1'-Acetoxychavicol Acetate
CID 119104
4-Methoxybenzyl acetate
CID 7695
Anisyl propionate
CID 61417
p-Cresyl isovalerate
CID 62092
Anisyl butyrate
CID 243675
Dihydrogalangal acetate
CID 14638401
p-TOLYL ISOBUTYRATE
CID 7685
p-Tolyl laurate
CID 61434
Dimethyl (p-methoxybenzylidene)malonate
CID 100478
Diethyl 4-methoxybenzalmalonate
CID 81238
(4-(1-Acetyloxyprop-2-Enyl)Phenyl) Acetate
CID 400072

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate?
The IUPAC name of diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate (CID 2304715) is diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate?
The canonical SMILES for diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate is CCOC(=O)C(CCCOc1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate?
The InChIKey is RFOBXGHJUYJUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-20-16(18)15(17(19)21-5-2)7-6-12-22-14-10-8-13(3)9-11-14/h8-11,15H,4-7,12H2,1-3H3.
What are the key properties of diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate?
diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate has a molecular weight of 308.37 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(4-methylphenoxy)propyl]propanedioate is sourced from PubChem (CID 2304715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).