bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate

C51H64O10 — CID 43836098

IUPACbis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(COC(=O)CC(=O)OCc3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C51H64O10/c1-3-5-7-9-11-13-15-17-35-56-44-31-23-42(24-32-44)50(54)60-46-27-19-40(20-28-46)38-58-48(52)37-49(53)59-39-41-21-29-47(30-22-41)61-51(55)43-25-33-45(34-26-43)57-36-18-16-14-12-10-8-6-4-2/h19-34H,3-18,35-39H2,1-2H3
InChIKeyKCCWYHIXMNLEDX-UHFFFAOYSA-N
MW837.06 g/mol
LogP12.34
Rot. Bonds30

About bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate

bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate (PubChem CID 43836098) has the molecular formula C51H64O10 and a molecular weight of 837.06 g/mol. Its IUPAC name is bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate.

Molecular Properties

Compound Namebis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate
PubChem CID43836098
Molecular FormulaC51H64O10
Molecular Weight837.06 g/mol
Exact Mass836.45
IUPAC Namebis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(COC(=O)CC(=O)OCc3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C51H64O10/c1-3-5-7-9-11-13-15-17-35-56-44-31-23-42(24-32-44)50(54)60-46-27-19-40(20-28-46)38-58-48(52)37-49(53)59-39-41-21-29-47(30-22-41)61-51(55)43-25-33-45(34-26-43)57-36-18-16-14-12-10-8-6-4-2/h19-34H,3-18,35-39H2,1-2H3
InChIKeyKCCWYHIXMNLEDX-UHFFFAOYSA-N
XLogP12.34
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.06
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
CID 102503307
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(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
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502

Frequently Asked Questions

What is the IUPAC name of bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate?
The IUPAC name of bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate (CID 43836098) is bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate.
What is the SMILES notation for bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate?
The canonical SMILES for bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(COC(=O)CC(=O)OCc3ccc(OC(=O)c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate?
The InChIKey is KCCWYHIXMNLEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64O10/c1-3-5-7-9-11-13-15-17-35-56-44-31-23-42(24-32-44)50(54)60-46-27-19-40(20-28-46)38-58-48(52)37-49(53)59-39-41-21-29-47(30-22-41)61-51(55)43-25-33-45(34-26-43)57-36-18-16-14-12-10-8-6-4-2/h19-34H,3-18,35-39H2,1-2H3.
What are the key properties of bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate?
bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate has a molecular weight of 837.06 g/mol, XLogP of 12.34, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate is sourced from PubChem (CID 43836098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).