dipentyl benzene-1,2-dicarboxylate

C18H26O4 — CID 8561

IUPACdipentyl benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OCCCCC
InChIInChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
InChIKeyIPKKHRVROFYTEK-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.38
Rot. Bonds10

About dipentyl benzene-1,2-dicarboxylate

dipentyl benzene-1,2-dicarboxylate (PubChem CID 8561) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is dipentyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipentyl benzene-1,2-dicarboxylate
PubChem CID8561
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namedipentyl benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OCCCCC
InChIInChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
InChIKeyIPKKHRVROFYTEK-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.38
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 dipentyl benzene-1,2-dicarboxylate?
The IUPAC name of dipentyl benzene-1,2-dicarboxylate (CID 8561) is dipentyl benzene-1,2-dicarboxylate.
What is the SMILES notation for dipentyl benzene-1,2-dicarboxylate?
The canonical SMILES for dipentyl benzene-1,2-dicarboxylate is CCCCCOC(=O)c1ccccc1C(=O)OCCCCC.
What is the InChIKey of dipentyl benzene-1,2-dicarboxylate?
The InChIKey is IPKKHRVROFYTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of dipentyl benzene-1,2-dicarboxylate?
dipentyl benzene-1,2-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 8561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).