bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate

C23H36O4 — CID 23502141

IUPACbis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
SMILESCCc1cc(C(=O)OCCCC(C)C)c(C(=O)OCCCC(C)C)cc1C
InChIInChI=1S/C23H36O4/c1-7-19-15-21(23(25)27-13-9-11-17(4)5)20(14-18(19)6)22(24)26-12-8-10-16(2)3/h14-17H,7-13H2,1-6H3
InChIKeyHZNWSDBSWIPWIQ-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.74
Rot. Bonds11

About bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate

bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate (PubChem CID 23502141) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
PubChem CID23502141
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namebis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
SMILESCCc1cc(C(=O)OCCCC(C)C)c(C(=O)OCCCC(C)C)cc1C
InChIInChI=1S/C23H36O4/c1-7-19-15-21(23(25)27-13-9-11-17(4)5)20(14-18(19)6)22(24)26-12-8-10-16(2)3/h14-17H,7-13H2,1-6H3
InChIKeyHZNWSDBSWIPWIQ-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.74
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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Related Compounds

1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 69118854
1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502390
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
CID 23502266
4-methylpentyl 2-methylbenzoate
CID 576918
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate
CID 174368039
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate (CID 23502141) is bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate is CCc1cc(C(=O)OCCCC(C)C)c(C(=O)OCCCC(C)C)cc1C.
What is the InChIKey of bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The InChIKey is HZNWSDBSWIPWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-7-19-15-21(23(25)27-13-9-11-17(4)5)20(14-18(19)6)22(24)26-12-8-10-16(2)3/h14-17H,7-13H2,1-6H3.
What are the key properties of bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate has a molecular weight of 376.54 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).