[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate

C38H50O6 — CID 102137827

IUPAC[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
SMILESCCCCCCCC(=O)OCCCOc1ccc(-c2ccc(OC(=O)c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H50O6/c1-4-6-8-10-12-15-37(39)42-29-13-28-41-34-22-16-31(17-23-34)32-18-24-36(25-19-32)44-38(40)33-20-26-35(27-21-33)43-30(3)14-11-9-7-5-2/h16-27,30H,4-15,28-29H2,1-3H3/t30-/m0/s1
InChIKeyOGMPUPNQUPOKAE-PMERELPUSA-N
MW602.81 g/mol
LogP9.98
Rot. Bonds21

About [4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate

[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate (PubChem CID 102137827) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is [4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
PubChem CID102137827
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
SMILESCCCCCCCC(=O)OCCCOc1ccc(-c2ccc(OC(=O)c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H50O6/c1-4-6-8-10-12-15-37(39)42-29-13-28-41-34-22-16-31(17-23-34)32-18-24-36(25-19-32)44-38(40)33-20-26-35(27-21-33)43-30(3)14-11-9-7-5-2/h16-27,30H,4-15,28-29H2,1-3H3/t30-/m0/s1
InChIKeyOGMPUPNQUPOKAE-PMERELPUSA-N
XLogP9.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)propoxy]phenyl]phenyl] 4-octan-2-yloxybenzoate
CID 132515531
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
CID 102216565
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The IUPAC name of [4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate (CID 102137827) is [4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate.
What is the SMILES notation for [4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The canonical SMILES for [4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate is CCCCCCCC(=O)OCCCOc1ccc(-c2ccc(OC(=O)c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The InChIKey is OGMPUPNQUPOKAE-PMERELPUSA-N. The full InChI is InChI=1S/C38H50O6/c1-4-6-8-10-12-15-37(39)42-29-13-28-41-34-22-16-31(17-23-34)32-18-24-36(25-19-32)44-38(40)33-20-26-35(27-21-33)43-30(3)14-11-9-7-5-2/h16-27,30H,4-15,28-29H2,1-3H3/t30-/m0/s1.
What are the key properties of [4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate has a molecular weight of 602.81 g/mol, XLogP of 9.98, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate is sourced from PubChem (CID 102137827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).