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

C24H38O4 — CID 91703839

IUPAC1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-19-27-23(25)17-18-24(26)28-20-22-15-13-21(2)14-16-22/h13-16H,3-12,17-20H2,1-2H3
InChIKeyJHKNFRVFSSQOPE-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.28
Rot. Bonds16

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

1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate (PubChem CID 91703839) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate
PubChem CID91703839
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-19-27-23(25)17-18-24(26)28-20-22-15-13-21(2)14-16-22/h13-16H,3-12,17-20H2,1-2H3
InChIKeyJHKNFRVFSSQOPE-UHFFFAOYSA-N
XLogP6.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.28
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-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate?
The IUPAC name of 1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate (CID 91703839) is 1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate?
The canonical SMILES for 1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate is CCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1.
What is the InChIKey of 1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate?
The InChIKey is JHKNFRVFSSQOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-19-27-23(25)17-18-24(26)28-20-22-15-13-21(2)14-16-22/h13-16H,3-12,17-20H2,1-2H3.
What are the key properties of 1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate?
1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate has a molecular weight of 390.56 g/mol, XLogP of 6.28, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-[(4-methylphenyl)methyl] butanedioate is sourced from PubChem (CID 91703839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).