diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate

C31H28O4 — CID 138975409

IUPACdiethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate
SMILESCCOC(=O)C(CC#CC#Cc1cccc(C)c1)(CC#CC#Cc1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C31H28O4/c1-5-34-29(32)31(30(33)35-6-2,21-11-7-9-17-27-19-13-15-25(3)23-27)22-12-8-10-18-28-20-14-16-26(4)24-28/h13-16,19-20,23-24H,5-6,21-22H2,1-4H3
InChIKeyGUYRWCLPYFILEI-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.61
Rot. Bonds6

About diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate

diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate (PubChem CID 138975409) has the molecular formula C31H28O4 and a molecular weight of 464.56 g/mol. Its IUPAC name is diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate
PubChem CID138975409
Molecular FormulaC31H28O4
Molecular Weight464.56 g/mol
Exact Mass464.20
IUPAC Namediethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate
SMILESCCOC(=O)C(CC#CC#Cc1cccc(C)c1)(CC#CC#Cc1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C31H28O4/c1-5-34-29(32)31(30(33)35-6-2,21-11-7-9-17-27-19-13-15-25(3)23-27)22-12-8-10-18-28-20-14-16-26(4)24-28/h13-16,19-20,23-24H,5-6,21-22H2,1-4H3
InChIKeyGUYRWCLPYFILEI-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate?
The IUPAC name of diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate (CID 138975409) is diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate.
What is the SMILES notation for diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate?
The canonical SMILES for diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate is CCOC(=O)C(CC#CC#Cc1cccc(C)c1)(CC#CC#Cc1cccc(C)c1)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate?
The InChIKey is GUYRWCLPYFILEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O4/c1-5-34-29(32)31(30(33)35-6-2,21-11-7-9-17-27-19-13-15-25(3)23-27)22-12-8-10-18-28-20-14-16-26(4)24-28/h13-16,19-20,23-24H,5-6,21-22H2,1-4H3.
What are the key properties of diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate?
diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate has a molecular weight of 464.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate is sourced from PubChem (CID 138975409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).