bis(5-methylhexyl) benzene-1,2-dicarboxylate

C22H34O4 — CID 591200

IUPACbis(5-methylhexyl) benzene-1,2-dicarboxylate
SMILESCC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C
InChIInChI=1S/C22H34O4/c1-17(2)11-7-9-15-25-21(23)19-13-5-6-14-20(19)22(24)26-16-10-8-12-18(3)4/h5-6,13-14,17-18H,7-12,15-16H2,1-4H3
InChIKeyRKELNIPLHQEBJO-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.65
Rot. Bonds12

About bis(5-methylhexyl) benzene-1,2-dicarboxylate

bis(5-methylhexyl) benzene-1,2-dicarboxylate (PubChem CID 591200) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is bis(5-methylhexyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(5-methylhexyl) benzene-1,2-dicarboxylate
PubChem CID591200
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namebis(5-methylhexyl) benzene-1,2-dicarboxylate
SMILESCC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C
InChIInChI=1S/C22H34O4/c1-17(2)11-7-9-15-25-21(23)19-13-5-6-14-20(19)22(24)26-16-10-8-12-18(3)4/h5-6,13-14,17-18H,7-12,15-16H2,1-4H3
InChIKeyRKELNIPLHQEBJO-UHFFFAOYSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(5-methylhexyl) benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhexyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(5-methylhexyl) benzene-1,2-dicarboxylate (CID 591200) is bis(5-methylhexyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(5-methylhexyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(5-methylhexyl) benzene-1,2-dicarboxylate is CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C.
What is the InChIKey of bis(5-methylhexyl) benzene-1,2-dicarboxylate?
The InChIKey is RKELNIPLHQEBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-17(2)11-7-9-15-25-21(23)19-13-5-6-14-20(19)22(24)26-16-10-8-12-18(3)4/h5-6,13-14,17-18H,7-12,15-16H2,1-4H3.
What are the key properties of bis(5-methylhexyl) benzene-1,2-dicarboxylate?
bis(5-methylhexyl) benzene-1,2-dicarboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhexyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 591200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).