4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate

C23H36O4 — CID 91703838

IUPAC4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-18-26-22(24)16-17-23(25)27-19-21-14-12-20(2)13-15-21/h12-15H,3-11,16-19H2,1-2H3
InChIKeyYKUSPARDQAIZDM-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.89
Rot. Bonds15

About 4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate

4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate (PubChem CID 91703838) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate
PubChem CID91703838
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-18-26-22(24)16-17-23(25)27-19-21-14-12-20(2)13-15-21/h12-15H,3-11,16-19H2,1-2H3
InChIKeyYKUSPARDQAIZDM-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate?
The IUPAC name of 4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate (CID 91703838) is 4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate.
What is the SMILES notation for 4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate?
The canonical SMILES for 4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate is CCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1.
What is the InChIKey of 4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate?
The InChIKey is YKUSPARDQAIZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-18-26-22(24)16-17-23(25)27-19-21-14-12-20(2)13-15-21/h12-15H,3-11,16-19H2,1-2H3.
What are the key properties of 4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate?
4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate has a molecular weight of 376.54 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-methylphenyl)methyl] 1-O-undecyl butanedioate is sourced from PubChem (CID 91703838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).