[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate

C73H108O12 — CID 100970929

IUPAC[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCC(COC(=O)c2ccc(OCCCCCCCCCC)cc2)(COC(=O)c2ccc(OCCCCCCCCCC)cc2)COC(=O)c2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C73H108O12/c1-5-9-13-17-21-25-29-33-53-78-65-45-37-61(38-46-65)69(74)82-57-73(58-83-70(75)62-39-47-66(48-40-62)79-54-34-30-26-22-18-14-10-6-2,59-84-71(76)63-41-49-67(50-42-63)80-55-35-31-27-23-19-15-11-7-3)60-85-72(77)64-43-51-68(52-44-64)81-56-36-32-28-24-20-16-12-8-4/h37-52H,5-36,53-60H2,1-4H3
InChIKeyDMVYUOGDHLKOGU-UHFFFAOYSA-N
MW1177.65 g/mol
LogP19.48
Rot. Bonds52

About [3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate

[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate (PubChem CID 100970929) has the molecular formula C73H108O12 and a molecular weight of 1177.65 g/mol. Its IUPAC name is [3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
PubChem CID100970929
Molecular FormulaC73H108O12
Molecular Weight1177.65 g/mol
Exact Mass1176.78
IUPAC Name[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCC(COC(=O)c2ccc(OCCCCCCCCCC)cc2)(COC(=O)c2ccc(OCCCCCCCCCC)cc2)COC(=O)c2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C73H108O12/c1-5-9-13-17-21-25-29-33-53-78-65-45-37-61(38-46-65)69(74)82-57-73(58-83-70(75)62-39-47-66(48-40-62)79-54-34-30-26-22-18-14-10-6-2,59-84-71(76)63-41-49-67(50-42-63)80-55-35-31-27-23-19-15-11-7-3)60-85-72(77)64-43-51-68(52-44-64)81-56-36-32-28-24-20-16-12-8-4/h37-52H,5-36,53-60H2,1-4H3
InChIKeyDMVYUOGDHLKOGU-UHFFFAOYSA-N
XLogP19.48
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds52
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.65
LogP ≤ 519.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
2-methoxyethyl 4-decoxybenzoate
CID 54021370
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of [3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate?
The IUPAC name of [3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate (CID 100970929) is [3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate.
What is the SMILES notation for [3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate?
The canonical SMILES for [3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)OCC(COC(=O)c2ccc(OCCCCCCCCCC)cc2)(COC(=O)c2ccc(OCCCCCCCCCC)cc2)COC(=O)c2ccc(OCCCCCCCCCC)cc2)cc1.
What is the InChIKey of [3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate?
The InChIKey is DMVYUOGDHLKOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H108O12/c1-5-9-13-17-21-25-29-33-53-78-65-45-37-61(38-46-65)69(74)82-57-73(58-83-70(75)62-39-47-66(48-40-62)79-54-34-30-26-22-18-14-10-6-2,59-84-71(76)63-41-49-67(50-42-63)80-55-35-31-27-23-19-15-11-7-3)60-85-72(77)64-43-51-68(52-44-64)81-56-36-32-28-24-20-16-12-8-4/h37-52H,5-36,53-60H2,1-4H3.
What are the key properties of [3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate?
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate has a molecular weight of 1177.65 g/mol, XLogP of 19.48, 52 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate is sourced from PubChem (CID 100970929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).