1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate

C22H32O5 — CID 6421096

IUPAC1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC1CCCO1
InChIInChI=1S/C22H32O5/c1-2-3-4-5-6-7-10-15-26-21(23)19-13-8-9-14-20(19)22(24)27-17-18-12-11-16-25-18/h8-9,13-14,18H,2-7,10-12,15-17H2,1H3
InChIKeyCCHOUIJMIOAUQN-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.93
Rot. Bonds12

About 1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate

1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate (PubChem CID 6421096) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate
PubChem CID6421096
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC1CCCO1
InChIInChI=1S/C22H32O5/c1-2-3-4-5-6-7-10-15-26-21(23)19-13-8-9-14-20(19)22(24)27-17-18-12-11-16-25-18/h8-9,13-14,18H,2-7,10-12,15-17H2,1H3
InChIKeyCCHOUIJMIOAUQN-UHFFFAOYSA-N
XLogP4.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 6421095
2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6421085
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
ditridecyl benzene-1,2-dicarboxylate
CID 8379
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
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

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate (CID 6421096) is 1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate is CCCCCCCCCOC(=O)c1ccccc1C(=O)OCC1CCCO1.
What is the InChIKey of 1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate?
The InChIKey is CCHOUIJMIOAUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-2-3-4-5-6-7-10-15-26-21(23)19-13-8-9-14-20(19)22(24)27-17-18-12-11-16-25-18/h8-9,13-14,18H,2-7,10-12,15-17H2,1H3.
What are the key properties of 1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate?
1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate has a molecular weight of 376.49 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6421096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).