1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate

C33H56O4 — CID 44589518

IUPAC1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCCCCCC
InChIInChI=1S/C33H56O4/c1-5-9-11-13-15-17-19-23-29(8-4)27-37-33(35)31-25-21-20-24-30(31)32(34)36-26-28(7-3)22-18-16-14-12-10-6-2/h20-21,24-25,28-29H,5-19,22-23,26-27H2,1-4H3
InChIKeyNGQVOKWWBHQUJB-UHFFFAOYSA-N
MW516.81 g/mol
LogP9.94
Rot. Bonds23

About 1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate

1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate (PubChem CID 44589518) has the molecular formula C33H56O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is 1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
PubChem CID44589518
Molecular FormulaC33H56O4
Molecular Weight516.81 g/mol
Exact Mass516.42
IUPAC Name1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCCCCCC
InChIInChI=1S/C33H56O4/c1-5-9-11-13-15-17-19-23-29(8-4)27-37-33(35)31-25-21-20-24-30(31)32(34)36-26-28(7-3)22-18-16-14-12-10-6-2/h20-21,24-25,28-29H,5-19,22-23,26-27H2,1-4H3
InChIKeyNGQVOKWWBHQUJB-UHFFFAOYSA-N
XLogP9.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 59.94
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

bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
2-hexyldecyl 2-ethylbenzoate
CID 139434549
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
2-ethylhexyl 2-(diethylamino)benzoate
CID 68841644
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate (CID 44589518) is 1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate is CCCCCCCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCCCCCC.
What is the InChIKey of 1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate?
The InChIKey is NGQVOKWWBHQUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O4/c1-5-9-11-13-15-17-19-23-29(8-4)27-37-33(35)31-25-21-20-24-30(31)32(34)36-26-28(7-3)22-18-16-14-12-10-6-2/h20-21,24-25,28-29H,5-19,22-23,26-27H2,1-4H3.
What are the key properties of 1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate?
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate has a molecular weight of 516.81 g/mol, XLogP of 9.94, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 44589518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).