diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate

C18H26O5 — CID 2843530

IUPACdiethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
SMILESCCOC(=O)C(CCCOc1cc(C)cc(C)c1)C(=O)OCC
InChIInChI=1S/C18H26O5/c1-5-21-17(19)16(18(20)22-6-2)8-7-9-23-15-11-13(3)10-14(4)12-15/h10-12,16H,5-9H2,1-4H3
InChIKeyCGMKYOUPGABMTI-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.20
Rot. Bonds9

About diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate

diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate (PubChem CID 2843530) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
PubChem CID2843530
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namediethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
SMILESCCOC(=O)C(CCCOc1cc(C)cc(C)c1)C(=O)OCC
InChIInChI=1S/C18H26O5/c1-5-21-17(19)16(18(20)22-6-2)8-7-9-23-15-11-13(3)10-14(4)12-15/h10-12,16H,5-9H2,1-4H3
InChIKeyCGMKYOUPGABMTI-UHFFFAOYSA-N
XLogP3.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.20
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

diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate
CID 5011278
ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
CID 61344778
methyl 2-amino-4-(3,5-dimethylphenoxy)butanoate
CID 63041209
3-butoxy-5-methylaniline
CID 112648427
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
1-(3-ethoxypropoxy)-3,5-dimethylbenzene
CID 65202414
2-cyano-5-(3,5-dimethylphenoxy)-N,N-diethylpentanamide
CID 82136848
3-(3,5-dimethylphenoxy)-N,N-diethylpropanamide
CID 60731406
4-(3,5-dimethylphenoxy)-2-(methylamino)butanamide
CID 63040857

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate?
The IUPAC name of diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate (CID 2843530) is diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate?
The canonical SMILES for diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate is CCOC(=O)C(CCCOc1cc(C)cc(C)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate?
The InChIKey is CGMKYOUPGABMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-21-17(19)16(18(20)22-6-2)8-7-9-23-15-11-13(3)10-14(4)12-15/h10-12,16H,5-9H2,1-4H3.
What are the key properties of diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate?
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate has a molecular weight of 322.40 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate is sourced from PubChem (CID 2843530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).