2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate

C22H34O4 — CID 6423391

IUPAC2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCC
InChIInChI=1S/C22H34O4/c1-3-5-7-8-9-10-14-18-26-22(24)20-16-12-11-15-19(20)21(23)25-17-13-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
InChIKeyUOJVLBHTWYCQJE-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.94
Rot. Bonds14

About 2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate

2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate (PubChem CID 6423391) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
PubChem CID6423391
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCC
InChIInChI=1S/C22H34O4/c1-3-5-7-8-9-10-14-18-26-22(24)20-16-12-11-15-19(20)21(23)25-17-13-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
InChIKeyUOJVLBHTWYCQJE-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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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243

Frequently Asked Questions

What is the IUPAC name of 2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate (CID 6423391) is 2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate is CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCC.
What is the InChIKey of 2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate?
The InChIKey is UOJVLBHTWYCQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-7-8-9-10-14-18-26-22(24)20-16-12-11-15-19(20)21(23)25-17-13-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3.
What are the key properties of 2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate?
2-O-nonyl 1-O-pentyl 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 2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).