bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate

C24H36BrClO4 — CID 23502222

IUPACbis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate
SMILESCC(C)CCCCCOC(=O)c1cc(Cl)c(Br)cc1C(=O)OCCCCCC(C)C
InChIInChI=1S/C24H36BrClO4/c1-17(2)11-7-5-9-13-29-23(27)19-15-21(25)22(26)16-20(19)24(28)30-14-10-6-8-12-18(3)4/h15-18H,5-14H2,1-4H3
InChIKeySNTAYKLZLYJKEA-UHFFFAOYSA-N
MW503.91 g/mol
LogP7.85
Rot. Bonds14

About bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate

bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate (PubChem CID 23502222) has the molecular formula C24H36BrClO4 and a molecular weight of 503.91 g/mol. Its IUPAC name is bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate
PubChem CID23502222
Molecular FormulaC24H36BrClO4
Molecular Weight503.91 g/mol
Exact Mass502.15
IUPAC Namebis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate
SMILESCC(C)CCCCCOC(=O)c1cc(Cl)c(Br)cc1C(=O)OCCCCCC(C)C
InChIInChI=1S/C24H36BrClO4/c1-17(2)11-7-5-9-13-29-23(27)19-15-21(25)22(26)16-20(19)24(28)30-14-10-6-8-12-18(3)4/h15-18H,5-14H2,1-4H3
InChIKeySNTAYKLZLYJKEA-UHFFFAOYSA-N
XLogP7.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 57.85
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-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate
CID 23502365
bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate
CID 174368039
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
CID 23502171
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599
14-methylpentadecyl benzoate
CID 141181298

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate?
The IUPAC name of bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate (CID 23502222) is bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate is CC(C)CCCCCOC(=O)c1cc(Cl)c(Br)cc1C(=O)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate?
The InChIKey is SNTAYKLZLYJKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BrClO4/c1-17(2)11-7-5-9-13-29-23(27)19-15-21(25)22(26)16-20(19)24(28)30-14-10-6-8-12-18(3)4/h15-18H,5-14H2,1-4H3.
What are the key properties of bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate?
bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate has a molecular weight of 503.91 g/mol, XLogP of 7.85, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).