bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate

C40H50O10 — CID 101497690

IUPACbis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
SMILESCCCCCCOc1ccc(C(=O)OC(C)COC(=O)c2ccc(C(=O)OCC(C)OC(=O)c3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H50O10/c1-5-7-9-11-25-45-35-21-17-33(18-22-35)39(43)49-29(3)27-47-37(41)31-13-15-32(16-14-31)38(42)48-28-30(4)50-40(44)34-19-23-36(24-20-34)46-26-12-10-8-6-2/h13-24,29-30H,5-12,25-28H2,1-4H3
InChIKeyXHUMPXXAXXGXDW-UHFFFAOYSA-N
MW690.83 g/mol
LogP8.41
Rot. Bonds22

About bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate

bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate (PubChem CID 101497690) has the molecular formula C40H50O10 and a molecular weight of 690.83 g/mol. Its IUPAC name is bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
PubChem CID101497690
Molecular FormulaC40H50O10
Molecular Weight690.83 g/mol
Exact Mass690.34
IUPAC Namebis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
SMILESCCCCCCOc1ccc(C(=O)OC(C)COC(=O)c2ccc(C(=O)OCC(C)OC(=O)c3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H50O10/c1-5-7-9-11-25-45-35-21-17-33(18-22-35)39(43)49-29(3)27-47-37(41)31-13-15-32(16-14-31)38(42)48-28-30(4)50-40(44)34-19-23-36(24-20-34)46-26-12-10-8-6-2/h13-24,29-30H,5-12,25-28H2,1-4H3
InChIKeyXHUMPXXAXXGXDW-UHFFFAOYSA-N
XLogP8.41
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.83
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 4-hexoxybenzoate
CID 82186259
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67826028
butan-2-yl 4-pentoxybenzoate
CID 82186273
[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101210044
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate
CID 19938923
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate (CID 101497690) is bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate is CCCCCCOc1ccc(C(=O)OC(C)COC(=O)c2ccc(C(=O)OCC(C)OC(=O)c3ccc(OCCCCCC)cc3)cc2)cc1.
What is the InChIKey of bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate?
The InChIKey is XHUMPXXAXXGXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O10/c1-5-7-9-11-25-45-35-21-17-33(18-22-35)39(43)49-29(3)27-47-37(41)31-13-15-32(16-14-31)38(42)48-28-30(4)50-40(44)34-19-23-36(24-20-34)46-26-12-10-8-6-2/h13-24,29-30H,5-12,25-28H2,1-4H3.
What are the key properties of bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate?
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate has a molecular weight of 690.83 g/mol, XLogP of 8.41, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 101497690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).