[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate

C41H62O8 — CID 67066827

IUPAC[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate
SMILESCCCCCCC(CCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOC3CCCCO3)cc2)cc1)OC1CCCCO1
InChIInChI=1S/C41H62O8/c1-2-3-4-8-17-37(48-40-20-11-16-33-47-40)18-9-7-14-30-43-35-23-21-34(22-24-35)41(42)49-38-27-25-36(26-28-38)44-29-12-5-6-13-31-45-39-19-10-15-32-46-39/h21-28,37,39-40H,2-20,29-33H2,1H3
InChIKeyWFEHMNLOLSXAJG-UHFFFAOYSA-N
MW682.94 g/mol
LogP10.21
Rot. Bonds25

About [4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate

[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate (PubChem CID 67066827) has the molecular formula C41H62O8 and a molecular weight of 682.94 g/mol. Its IUPAC name is [4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate.

Molecular Properties

Compound Name[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate
PubChem CID67066827
Molecular FormulaC41H62O8
Molecular Weight682.94 g/mol
Exact Mass682.44
IUPAC Name[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate
SMILESCCCCCCC(CCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOC3CCCCO3)cc2)cc1)OC1CCCCO1
InChIInChI=1S/C41H62O8/c1-2-3-4-8-17-37(48-40-20-11-16-33-47-40)18-9-7-14-30-43-35-23-21-34(22-24-35)41(42)49-38-27-25-36(26-28-38)44-29-12-5-6-13-31-45-39-19-10-15-32-46-39/h21-28,37,39-40H,2-20,29-33H2,1H3
InChIKeyWFEHMNLOLSXAJG-UHFFFAOYSA-N
XLogP10.21
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate with MolForge

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Related Compounds

methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
(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-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of [4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate?
The IUPAC name of [4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate (CID 67066827) is [4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate.
What is the SMILES notation for [4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate?
The canonical SMILES for [4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate is CCCCCCC(CCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCOC3CCCCO3)cc2)cc1)OC1CCCCO1.
What is the InChIKey of [4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate?
The InChIKey is WFEHMNLOLSXAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62O8/c1-2-3-4-8-17-37(48-40-20-11-16-33-47-40)18-9-7-14-30-43-35-23-21-34(22-24-35)41(42)49-38-27-25-36(26-28-38)44-29-12-5-6-13-31-45-39-19-10-15-32-46-39/h21-28,37,39-40H,2-20,29-33H2,1H3.
What are the key properties of [4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate?
[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate has a molecular weight of 682.94 g/mol, XLogP of 10.21, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate is sourced from PubChem (CID 67066827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).