bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate

C38H66O4 — CID 122459016

IUPACbis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate
SMILESCCCCCCC(OC(=O)c1ccc(C(=O)OC(CCCCCC)C(CC)CCCCC)cc1)C(CC)CCCCC
InChIInChI=1S/C38H66O4/c1-7-13-17-21-25-35(31(11-5)23-19-15-9-3)41-37(39)33-27-29-34(30-28-33)38(40)42-36(26-22-18-14-8-2)32(12-6)24-20-16-10-4/h27-32,35-36H,7-26H2,1-6H3
InChIKeyRSBWJRHQAHFKGI-UHFFFAOYSA-N
MW586.94 g/mol
LogP11.89
Rot. Bonds26

About bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate

bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate (PubChem CID 122459016) has the molecular formula C38H66O4 and a molecular weight of 586.94 g/mol. Its IUPAC name is bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate
PubChem CID122459016
Molecular FormulaC38H66O4
Molecular Weight586.94 g/mol
Exact Mass586.50
IUPAC Namebis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate
SMILESCCCCCCC(OC(=O)c1ccc(C(=O)OC(CCCCCC)C(CC)CCCCC)cc1)C(CC)CCCCC
InChIInChI=1S/C38H66O4/c1-7-13-17-21-25-35(31(11-5)23-19-15-9-3)41-37(39)33-27-29-34(30-28-33)38(40)42-36(26-22-18-14-8-2)32(12-6)24-20-16-10-4/h27-32,35-36H,7-26H2,1-6H3
InChIKeyRSBWJRHQAHFKGI-UHFFFAOYSA-N
XLogP11.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.94
LogP ≤ 511.89
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

4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid
CID 155670784
3-(4-ethylundecan-5-yloxycarbonyl)benzoic acid
CID 69419556
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid
CID 118306854
tridecan-5-yl 4-bromobenzoate
CID 603242
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566

Frequently Asked Questions

What is the IUPAC name of bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate (CID 122459016) is bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate is CCCCCCC(OC(=O)c1ccc(C(=O)OC(CCCCCC)C(CC)CCCCC)cc1)C(CC)CCCCC.
What is the InChIKey of bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate?
The InChIKey is RSBWJRHQAHFKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66O4/c1-7-13-17-21-25-35(31(11-5)23-19-15-9-3)41-37(39)33-27-29-34(30-28-33)38(40)42-36(26-22-18-14-8-2)32(12-6)24-20-16-10-4/h27-32,35-36H,7-26H2,1-6H3.
What are the key properties of bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate?
bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate has a molecular weight of 586.94 g/mol, XLogP of 11.89, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 122459016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).