dinonan-3-yl benzene-1,2-dicarboxylate

C26H42O4 — CID 66874656

IUPACdinonan-3-yl benzene-1,2-dicarboxylate
SMILESCCCCCCC(CC)OC(=O)c1ccccc1C(=O)OC(CC)CCCCCC
InChIInChI=1S/C26H42O4/c1-5-9-11-13-17-21(7-3)29-25(27)23-19-15-16-20-24(23)26(28)30-22(8-4)18-14-12-10-6-2/h15-16,19-22H,5-14,17-18H2,1-4H3
InChIKeyWSYVMCIKQFCNHN-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.50
Rot. Bonds16

About dinonan-3-yl benzene-1,2-dicarboxylate

dinonan-3-yl benzene-1,2-dicarboxylate (PubChem CID 66874656) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is dinonan-3-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedinonan-3-yl benzene-1,2-dicarboxylate
PubChem CID66874656
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namedinonan-3-yl benzene-1,2-dicarboxylate
SMILESCCCCCCC(CC)OC(=O)c1ccccc1C(=O)OC(CC)CCCCCC
InChIInChI=1S/C26H42O4/c1-5-9-11-13-17-21(7-3)29-25(27)23-19-15-16-20-24(23)26(28)30-22(8-4)18-14-12-10-6-2/h15-16,19-22H,5-14,17-18H2,1-4H3
InChIKeyWSYVMCIKQFCNHN-UHFFFAOYSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.50
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

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-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
octan-3-yl 2-aminobenzoate
CID 135329802
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
pentadecan-6-yl 2-chlorobenzoate
CID 531611
octan-3-yl benzoate
CID 12820016
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728

Frequently Asked Questions

What is the IUPAC name of dinonan-3-yl benzene-1,2-dicarboxylate?
The IUPAC name of dinonan-3-yl benzene-1,2-dicarboxylate (CID 66874656) is dinonan-3-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for dinonan-3-yl benzene-1,2-dicarboxylate?
The canonical SMILES for dinonan-3-yl benzene-1,2-dicarboxylate is CCCCCCC(CC)OC(=O)c1ccccc1C(=O)OC(CC)CCCCCC.
What is the InChIKey of dinonan-3-yl benzene-1,2-dicarboxylate?
The InChIKey is WSYVMCIKQFCNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-5-9-11-13-17-21(7-3)29-25(27)23-19-15-16-20-24(23)26(28)30-22(8-4)18-14-12-10-6-2/h15-16,19-22H,5-14,17-18H2,1-4H3.
What are the key properties of dinonan-3-yl benzene-1,2-dicarboxylate?
dinonan-3-yl benzene-1,2-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 7.50, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonan-3-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 66874656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).