1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate

C19H28O4 — CID 91703244

IUPAC1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C19H28O4/c1-5-19(6-2,18(21)23-14-15(3)4)17(20)22-13-12-16-10-8-7-9-11-16/h7-11,15H,5-6,12-14H2,1-4H3
InChIKeyPYHFYKXNMBTQDQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.78
Rot. Bonds9

About 1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate

1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate (PubChem CID 91703244) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
PubChem CID91703244
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C19H28O4/c1-5-19(6-2,18(21)23-14-15(3)4)17(20)22-13-12-16-10-8-7-9-11-16/h7-11,15H,5-6,12-14H2,1-4H3
InChIKeyPYHFYKXNMBTQDQ-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91712484
bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
CID 118088367
2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
CID 54396741
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086
2-phenylethyl 4-methylpentanoate
CID 69256004
1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91708924
dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
CID 141391925

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate (CID 91703244) is 1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCCc1ccccc1)C(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate?
The InChIKey is PYHFYKXNMBTQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-19(6-2,18(21)23-14-15(3)4)17(20)22-13-12-16-10-8-7-9-11-16/h7-11,15H,5-6,12-14H2,1-4H3.
What are the key properties of 1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate?
1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate has a molecular weight of 320.43 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91703244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).