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

C16H22O4 — CID 91703721

IUPAC1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C16H22O4/c1-3-4-11-19-15(17)9-10-16(18)20-12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyLDLNRMJAGPFQKZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.16
Rot. Bonds8

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

1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate (PubChem CID 91703721) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate
PubChem CID91703721
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C16H22O4/c1-3-4-11-19-15(17)9-10-16(18)20-12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyLDLNRMJAGPFQKZ-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.16
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 1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate?
The IUPAC name of 1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate (CID 91703721) is 1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate?
The canonical SMILES for 1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate is CCCCOC(=O)CCC(=O)OCc1ccc(C)cc1.
What is the InChIKey of 1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate?
The InChIKey is LDLNRMJAGPFQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-11-19-15(17)9-10-16(18)20-12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate?
1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate has a molecular weight of 278.35 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[(4-methylphenyl)methyl] butanedioate is sourced from PubChem (CID 91703721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).