2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate

C26H42O4 — CID 8380

IUPAC2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
InChIKeyLVAGMBHLXLZJKZ-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.50
Rot. Bonds18

About 2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate

2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate (PubChem CID 8380) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate
PubChem CID8380
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChIInChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
InChIKeyLVAGMBHLXLZJKZ-UHFFFAOYSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
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

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Phthalic Anhydride
CID 6811
Methyl Benzoate
CID 7150
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Diisobutyl phthalate
CID 6782

Frequently Asked Questions

What is the IUPAC name of 2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate (CID 8380) is 2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate is CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.
What is the InChIKey of 2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate?
The InChIKey is LVAGMBHLXLZJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3.
What are the key properties of 2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate?
2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 7.50, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 8380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).