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

C20H30O4 — CID 91710099

IUPAC1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCCCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C20H30O4/c1-5-20(6-2,19(22)24-15-16(3)4)18(21)23-14-10-13-17-11-8-7-9-12-17/h7-9,11-12,16H,5-6,10,13-15H2,1-4H3
InChIKeyGKISQCCDXXXFIR-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.17
Rot. Bonds10

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

1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate (PubChem CID 91710099) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
PubChem CID91710099
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCCCc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C20H30O4/c1-5-20(6-2,19(22)24-15-16(3)4)18(21)23-14-10-13-17-11-8-7-9-12-17/h7-9,11-12,16H,5-6,10,13-15H2,1-4H3
InChIKeyGKISQCCDXXXFIR-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703244
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
CID 141391925
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91712484
3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate
CID 10588942
bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
CID 118088367
2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
CID 54396741

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate (CID 91710099) is 1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCCCc1ccccc1)C(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate?
The InChIKey is GKISQCCDXXXFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-20(6-2,19(22)24-15-16(3)4)18(21)23-14-10-13-17-11-8-7-9-12-17/h7-9,11-12,16H,5-6,10,13-15H2,1-4H3.
What are the key properties of 1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate?
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.17, 10 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-(3-phenylpropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91710099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).