diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate

C20H30O4 — CID 599928

IUPACdiethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate
SMILESCCOC(=O)C(C)(CCc1cc(C(C)C)ccc1C)C(=O)OCC
InChIInChI=1S/C20H30O4/c1-7-23-18(21)20(6,19(22)24-8-2)12-11-17-13-16(14(3)4)10-9-15(17)5/h9-10,13-14H,7-8,11-12H2,1-6H3
InChIKeyWMWXBGIRFYSCJZ-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.18
Rot. Bonds8

About diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate

diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate (PubChem CID 599928) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate
PubChem CID599928
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namediethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate
SMILESCCOC(=O)C(C)(CCc1cc(C(C)C)ccc1C)C(=O)OCC
InChIInChI=1S/C20H30O4/c1-7-23-18(21)20(6,19(22)24-8-2)12-11-17-13-16(14(3)4)10-9-15(17)5/h9-10,13-14H,7-8,11-12H2,1-6H3
InChIKeyWMWXBGIRFYSCJZ-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
CID 103972624
3-amino-3-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]butanamide
CID 115154989
2-amino-3-hydroxy-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 115180083
4-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 96657410
3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid
CID 116930702
3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163540
methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid
CID 115170441
ethyl 2-(propan-2-ylamino)-2-(4-propan-2-ylphenyl)propanoate
CID 60788346
N-methyl-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propan-2-amine
CID 117044196
1-N,2-dimethyl-1-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propane-1,2-diamine
CID 115136280
diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate
CID 70146354
2-(diethylamino)-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]acetamide;hydrochloride
CID 21127305

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate (CID 599928) is diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate is CCOC(=O)C(C)(CCc1cc(C(C)C)ccc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate?
The InChIKey is WMWXBGIRFYSCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-7-23-18(21)20(6,19(22)24-8-2)12-11-17-13-16(14(3)4)10-9-15(17)5/h9-10,13-14H,7-8,11-12H2,1-6H3.
What are the key properties of diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate?
diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate is sourced from PubChem (CID 599928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).