diheptyl benzene-1,2-dicarboxylate

C22H34O4 — CID 19284

IUPACdiheptyl benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC
InChIInChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
InChIKeyJQCXWCOOWVGKMT-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.94
Rot. Bonds14

About diheptyl benzene-1,2-dicarboxylate

diheptyl benzene-1,2-dicarboxylate (PubChem CID 19284) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is diheptyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediheptyl benzene-1,2-dicarboxylate
PubChem CID19284
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namediheptyl benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC
InChIInChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
InChIKeyJQCXWCOOWVGKMT-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.94
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 diheptyl benzene-1,2-dicarboxylate?
The IUPAC name of diheptyl benzene-1,2-dicarboxylate (CID 19284) is diheptyl benzene-1,2-dicarboxylate.
What is the SMILES notation for diheptyl benzene-1,2-dicarboxylate?
The canonical SMILES for diheptyl benzene-1,2-dicarboxylate is CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC.
What is the InChIKey of diheptyl benzene-1,2-dicarboxylate?
The InChIKey is JQCXWCOOWVGKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3.
What are the key properties of diheptyl benzene-1,2-dicarboxylate?
diheptyl benzene-1,2-dicarboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.94, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 19284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).