2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate

C35H60O4 — CID 142660148

IUPAC2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CCCCCCC)CCCCCCCC
InChIInChI=1S/C35H60O4/c1-4-7-10-13-15-16-17-20-25-30-38-34(36)32-28-23-24-29-33(32)35(37)39-31(26-21-18-12-9-6-3)27-22-19-14-11-8-5-2/h23-24,28-29,31H,4-22,25-27,30H2,1-3H3
InChIKeyNWJFXQFNIVDGPD-UHFFFAOYSA-N
MW544.86 g/mol
LogP11.01
Rot. Bonds26

About 2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate

2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate (PubChem CID 142660148) has the molecular formula C35H60O4 and a molecular weight of 544.86 g/mol. Its IUPAC name is 2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
PubChem CID142660148
Molecular FormulaC35H60O4
Molecular Weight544.86 g/mol
Exact Mass544.45
IUPAC Name2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CCCCCCC)CCCCCCCC
InChIInChI=1S/C35H60O4/c1-4-7-10-13-15-16-17-20-25-30-38-34(36)32-28-23-24-29-33(32)35(37)39-31(26-21-18-12-9-6-3)27-22-19-14-11-8-5-2/h23-24,28-29,31H,4-22,25-27,30H2,1-3H3
InChIKeyNWJFXQFNIVDGPD-UHFFFAOYSA-N
XLogP11.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 511.01
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

2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
2-O-(1-methoxydecan-4-yl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6423562
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
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

Frequently Asked Questions

What is the IUPAC name of 2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate (CID 142660148) is 2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CCCCCCC)CCCCCCCC.
What is the InChIKey of 2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate?
The InChIKey is NWJFXQFNIVDGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O4/c1-4-7-10-13-15-16-17-20-25-30-38-34(36)32-28-23-24-29-33(32)35(37)39-31(26-21-18-12-9-6-3)27-22-19-14-11-8-5-2/h23-24,28-29,31H,4-22,25-27,30H2,1-3H3.
What are the key properties of 2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate?
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate has a molecular weight of 544.86 g/mol, XLogP of 11.01, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 142660148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).