diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate

C26H42O5 — CID 10812754

IUPACdiethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
SMILESCCCCCCCOc1ccc(CCC(CCCC)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C26H42O5/c1-5-9-11-12-13-21-31-23-16-14-22(15-17-23)18-20-26(19-10-6-2,24(27)29-7-3)25(28)30-8-4/h14-17H,5-13,18-21H2,1-4H3
InChIKeyLUZMVSFOVUBODX-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.27
Rot. Bonds17

About diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate

diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate (PubChem CID 10812754) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
PubChem CID10812754
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Namediethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
SMILESCCCCCCCOc1ccc(CCC(CCCC)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C26H42O5/c1-5-9-11-12-13-21-31-23-16-14-22(15-17-23)18-20-26(19-10-6-2,24(27)29-7-3)25(28)30-8-4/h14-17H,5-13,18-21H2,1-4H3
InChIKeyLUZMVSFOVUBODX-UHFFFAOYSA-N
XLogP6.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.27
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-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
CID 70146121
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
CID 22618779
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate
CID 139719762
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate
CID 22618844
ethyl 2-amino-2-methyl-5-(4-propylphenoxy)pentanoate
CID 62549258
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067

Frequently Asked Questions

What is the IUPAC name of diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate (CID 10812754) is diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate is CCCCCCCOc1ccc(CCC(CCCC)(C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate?
The InChIKey is LUZMVSFOVUBODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-5-9-11-12-13-21-31-23-16-14-22(15-17-23)18-20-26(19-10-6-2,24(27)29-7-3)25(28)30-8-4/h14-17H,5-13,18-21H2,1-4H3.
What are the key properties of diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate?
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate has a molecular weight of 434.62 g/mol, XLogP of 6.27, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate is sourced from PubChem (CID 10812754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).