bis(8-methylnonyl) benzene-1,3-dicarboxylate

C28H46O4 — CID 3040481

IUPACbis(8-methylnonyl) benzene-1,3-dicarboxylate
SMILESCC(C)CCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCC(C)C)c1
InChIInChI=1S/C28H46O4/c1-23(2)16-11-7-5-9-13-20-31-27(29)25-18-15-19-26(22-25)28(30)32-21-14-10-6-8-12-17-24(3)4/h15,18-19,22-24H,5-14,16-17,20-21H2,1-4H3
InChIKeyCRPXFUDVZZLWAP-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.99
Rot. Bonds18

About bis(8-methylnonyl) benzene-1,3-dicarboxylate

bis(8-methylnonyl) benzene-1,3-dicarboxylate (PubChem CID 3040481) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is bis(8-methylnonyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(8-methylnonyl) benzene-1,3-dicarboxylate
PubChem CID3040481
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Namebis(8-methylnonyl) benzene-1,3-dicarboxylate
SMILESCC(C)CCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCC(C)C)c1
InChIInChI=1S/C28H46O4/c1-23(2)16-11-7-5-9-13-20-31-27(29)25-18-15-19-26(22-25)28(30)32-21-14-10-6-8-12-17-24(3)4/h15,18-19,22-24H,5-14,16-17,20-21H2,1-4H3
InChIKeyCRPXFUDVZZLWAP-UHFFFAOYSA-N
XLogP7.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.99
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(8-methylnonyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(8-methylnonyl) benzene-1,3-dicarboxylate (CID 3040481) is bis(8-methylnonyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(8-methylnonyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(8-methylnonyl) benzene-1,3-dicarboxylate is CC(C)CCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCC(C)C)c1.
What is the InChIKey of bis(8-methylnonyl) benzene-1,3-dicarboxylate?
The InChIKey is CRPXFUDVZZLWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-23(2)16-11-7-5-9-13-20-31-27(29)25-18-15-19-26(22-25)28(30)32-21-14-10-6-8-12-17-24(3)4/h15,18-19,22-24H,5-14,16-17,20-21H2,1-4H3.
What are the key properties of bis(8-methylnonyl) benzene-1,3-dicarboxylate?
bis(8-methylnonyl) benzene-1,3-dicarboxylate has a molecular weight of 446.67 g/mol, XLogP of 7.99, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-methylnonyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 3040481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).