bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate

C30H50O4 — CID 23502274

IUPACbis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
SMILESCCc1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1
InChIInChI=1S/C30H50O4/c1-6-26-19-20-27(29(31)33-21-15-11-7-9-13-17-24(2)3)28(23-26)30(32)34-22-16-12-8-10-14-18-25(4)5/h19-20,23-25H,6-18,21-22H2,1-5H3
InChIKeyVXPRKCVNGSDDDC-UHFFFAOYSA-N
MW474.73 g/mol
LogP8.56
Rot. Bonds19

About bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate

bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate (PubChem CID 23502274) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
PubChem CID23502274
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Namebis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
SMILESCCc1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1
InChIInChI=1S/C30H50O4/c1-6-26-19-20-27(29(31)33-21-15-11-7-9-13-17-24(2)3)28(23-26)30(32)34-22-16-12-8-10-14-18-25(4)5/h19-20,23-25H,6-18,21-22H2,1-5H3
InChIKeyVXPRKCVNGSDDDC-UHFFFAOYSA-N
XLogP8.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.56
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

5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
CID 23502171
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate
CID 174368039
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599
bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502141
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
CID 23502266

Frequently Asked Questions

What is the IUPAC name of bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate (CID 23502274) is bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate is CCc1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1.
What is the InChIKey of bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate?
The InChIKey is VXPRKCVNGSDDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-6-26-19-20-27(29(31)33-21-15-11-7-9-13-17-24(2)3)28(23-26)30(32)34-22-16-12-8-10-14-18-25(4)5/h19-20,23-25H,6-18,21-22H2,1-5H3.
What are the key properties of bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate?
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate has a molecular weight of 474.73 g/mol, XLogP of 8.56, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).