1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate

C26H34O4 — CID 6422370

IUPAC1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCc1ccccc1
InChIInChI=1S/C26H34O4/c1-2-3-4-5-6-7-13-20-29-25(27)23-18-11-12-19-24(23)26(28)30-21-14-17-22-15-9-8-10-16-22/h8-12,15-16,18-19H,2-7,13-14,17,20-21H2,1H3
InChIKeyRKNYSXYNRSBQPD-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.38
Rot. Bonds14

About 1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate

1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate (PubChem CID 6422370) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
PubChem CID6422370
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCc1ccccc1
InChIInChI=1S/C26H34O4/c1-2-3-4-5-6-7-13-20-29-25(27)23-18-11-12-19-24(23)26(28)30-21-14-17-22-15-9-8-10-16-22/h8-12,15-16,18-19H,2-7,13-14,17,20-21H2,1H3
InChIKeyRKNYSXYNRSBQPD-UHFFFAOYSA-N
XLogP6.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.38
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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Related Compounds

benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
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
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
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

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate (CID 6422370) is 1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate is CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCc1ccccc1.
What is the InChIKey of 1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate?
The InChIKey is RKNYSXYNRSBQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-2-3-4-5-6-7-13-20-29-25(27)23-18-11-12-19-24(23)26(28)30-21-14-17-22-15-9-8-10-16-22/h8-12,15-16,18-19H,2-7,13-14,17,20-21H2,1H3.
What are the key properties of 1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate?
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate has a molecular weight of 410.55 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6422370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).