1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate

C28H46O4 — CID 172687156

IUPAC1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC
InChIInChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-24(18-6-3)19-14-8-5-2/h15-16,20-21,24H,4-14,17-19,22-23H2,1-3H3
InChIKeyBEQGJZZSIDEVKY-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.14
Rot. Bonds19

About 1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate

1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate (PubChem CID 172687156) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
PubChem CID172687156
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC
InChIInChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-24(18-6-3)19-14-8-5-2/h15-16,20-21,24H,4-14,17-19,22-23H2,1-3H3
InChIKeyBEQGJZZSIDEVKY-UHFFFAOYSA-N
XLogP8.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.14
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

1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
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

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate (CID 172687156) is 1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate is CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC.
What is the InChIKey of 1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate?
The InChIKey is BEQGJZZSIDEVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-24(18-6-3)19-14-8-5-2/h15-16,20-21,24H,4-14,17-19,22-23H2,1-3H3.
What are the key properties of 1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate?
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate has a molecular weight of 446.67 g/mol, XLogP of 8.14, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 172687156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).