bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate

C23H26O4 — CID 140996033

IUPACbis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate
SMILESCC=CC(C)(C(=O)OC(C)c1ccccc1)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C23H26O4/c1-5-16-23(4,21(24)26-17(2)19-12-8-6-9-13-19)22(25)27-18(3)20-14-10-7-11-15-20/h5-18H,1-4H3
InChIKeyUKWYQOINBCYNNF-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.18
Rot. Bonds7

About bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate

bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate (PubChem CID 140996033) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate.

Molecular Properties

Compound Namebis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate
PubChem CID140996033
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Namebis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate
SMILESCC=CC(C)(C(=O)OC(C)c1ccccc1)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C23H26O4/c1-5-16-23(4,21(24)26-17(2)19-12-8-6-9-13-19)22(25)27-18(3)20-14-10-7-11-15-20/h5-18H,1-4H3
InChIKeyUKWYQOINBCYNNF-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
1-phenylethyl prop-2-enoate
CID 175321764
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
ethenyl 1-phenylethyl carbonate
CID 11008749
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
1-phenylethyl benzoate
CID 174857426
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027
1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate
CID 71723933
1-phenylethyl 4-(tert-butylamino)butanoate
CID 160511213
methane;1-phenylethyl butanoate
CID 175131064

Frequently Asked Questions

What is the IUPAC name of bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate?
The IUPAC name of bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate (CID 140996033) is bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate.
What is the SMILES notation for bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate?
The canonical SMILES for bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate is CC=CC(C)(C(=O)OC(C)c1ccccc1)C(=O)OC(C)c1ccccc1.
What is the InChIKey of bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate?
The InChIKey is UKWYQOINBCYNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-5-16-23(4,21(24)26-17(2)19-12-8-6-9-13-19)22(25)27-18(3)20-14-10-7-11-15-20/h5-18H,1-4H3.
What are the key properties of bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate?
bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate has a molecular weight of 366.46 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate is sourced from PubChem (CID 140996033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).