bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate

C28H46O4 — CID 23502171

IUPACbis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
SMILESCC(C)CCCCCOC(=O)c1ccc(C(C)(C)C)cc1C(=O)OCCCCCC(C)C
InChIInChI=1S/C28H46O4/c1-21(2)14-10-8-12-18-31-26(29)24-17-16-23(28(5,6)7)20-25(24)27(30)32-19-13-9-11-15-22(3)4/h16-17,20-22H,8-15,18-19H2,1-7H3
InChIKeyVTPDRMJAEDKCIN-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.73
Rot. Bonds14

About bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate

bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate (PubChem CID 23502171) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
PubChem CID23502171
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Namebis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
SMILESCC(C)CCCCCOC(=O)c1ccc(C(C)(C)C)cc1C(=O)OCCCCCC(C)C
InChIInChI=1S/C28H46O4/c1-21(2)14-10-8-12-18-31-26(29)24-17-16-23(28(5,6)7)20-25(24)27(30)32-19-13-9-11-15-22(3)4/h16-17,20-22H,8-15,18-19H2,1-7H3
InChIKeyVTPDRMJAEDKCIN-UHFFFAOYSA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.73
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

tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
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
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate
CID 23502222
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate (CID 23502171) is bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate is CC(C)CCCCCOC(=O)c1ccc(C(C)(C)C)cc1C(=O)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate?
The InChIKey is VTPDRMJAEDKCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-21(2)14-10-8-12-18-31-26(29)24-17-16-23(28(5,6)7)20-25(24)27(30)32-19-13-9-11-15-22(3)4/h16-17,20-22H,8-15,18-19H2,1-7H3.
What are the key properties of bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate?
bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate has a molecular weight of 446.67 g/mol, XLogP of 7.73, 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-tert-butylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).