diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate

C21H32O6 — CID 54069525

IUPACdiethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate
SMILESCCCCCC(Cc1cccc(OC)c1OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H32O6/c1-6-9-10-14-21(19(22)26-7-2,20(23)27-8-3)15-16-12-11-13-17(24-4)18(16)25-5/h11-13H,6-10,14-15H2,1-5H3
InChIKeyMFKLYRFQZWFOKH-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.94
Rot. Bonds12

About diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate

diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate (PubChem CID 54069525) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate
PubChem CID54069525
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Namediethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate
SMILESCCCCCC(Cc1cccc(OC)c1OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H32O6/c1-6-9-10-14-21(19(22)26-7-2,20(23)27-8-3)15-16-12-11-13-17(24-4)18(16)25-5/h11-13H,6-10,14-15H2,1-5H3
InChIKeyMFKLYRFQZWFOKH-UHFFFAOYSA-N
XLogP3.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
ethyl 2-(aminomethyl)-3-(2,3-dimethoxyphenyl)propanoate
CID 43148320
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate
CID 54424498
N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutan-1-amine
CID 2845586
[2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55404179
ethyl 2-(2,3-dimethoxyphenyl)-2-(ethylamino)acetate
CID 54918350
1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708233
diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate?
The IUPAC name of diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate (CID 54069525) is diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate.
What is the SMILES notation for diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate?
The canonical SMILES for diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate is CCCCCC(Cc1cccc(OC)c1OC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate?
The InChIKey is MFKLYRFQZWFOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-6-9-10-14-21(19(22)26-7-2,20(23)27-8-3)15-16-12-11-13-17(24-4)18(16)25-5/h11-13H,6-10,14-15H2,1-5H3.
What are the key properties of diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate?
diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate has a molecular weight of 380.48 g/mol, XLogP of 3.94, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate is sourced from PubChem (CID 54069525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).