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)C1=C(C=C(C=C1)C(C)(C)C)C(=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
MW446.70 g/mol
LogP9.60
Rot. Bonds17

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 446.70 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 Weight446.70 g/mol
Exact Mass446.34
IUPAC Namebis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
SMILESCC(C)CCCCCOC(=O)C1=C(C=C(C=C1)C(C)(C)C)C(=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
XLogP9.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity532

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 59.60
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 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)C1=C(C=C(C=C1)C(C)(C)C)C(=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 446.70 g/mol, XLogP of 9.60, 17 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).