[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate

C39H52O5 — CID 102152096

IUPAC[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)CCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H52O5/c1-4-6-8-12-15-31(3)44-39(41)36-23-21-34(22-24-36)32-17-19-33(20-18-32)35-25-27-37(28-26-35)42-29-13-9-10-14-30-43-38(40)16-11-7-5-2/h17-28,31H,4-16,29-30H2,1-3H3/t31-/m0/s1
InChIKeyWGZMWYFRWDNLOQ-HKBQPEDESA-N
MW600.84 g/mol
LogP10.60
Rot. Bonds21

About [(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate

[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate (PubChem CID 102152096) has the molecular formula C39H52O5 and a molecular weight of 600.84 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
PubChem CID102152096
Molecular FormulaC39H52O5
Molecular Weight600.84 g/mol
Exact Mass600.38
IUPAC Name[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)CCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H52O5/c1-4-6-8-12-15-31(3)44-39(41)36-23-21-34(22-24-36)32-17-19-33(20-18-32)35-25-27-37(28-26-35)42-29-13-9-10-14-30-43-38(40)16-11-7-5-2/h17-28,31H,4-16,29-30H2,1-3H3/t31-/m0/s1
InChIKeyWGZMWYFRWDNLOQ-HKBQPEDESA-N
XLogP10.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate with MolForge

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Related Compounds

octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[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
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137827
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate?
The IUPAC name of [(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate (CID 102152096) is [(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate.
What is the SMILES notation for [(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate?
The canonical SMILES for [(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate is CCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(OCCCCCCOC(=O)CCCCC)cc3)cc2)cc1.
What is the InChIKey of [(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate?
The InChIKey is WGZMWYFRWDNLOQ-HKBQPEDESA-N. The full InChI is InChI=1S/C39H52O5/c1-4-6-8-12-15-31(3)44-39(41)36-23-21-34(22-24-36)32-17-19-33(20-18-32)35-25-27-37(28-26-35)42-29-13-9-10-14-30-43-38(40)16-11-7-5-2/h17-28,31H,4-16,29-30H2,1-3H3/t31-/m0/s1.
What are the key properties of [(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate?
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate has a molecular weight of 600.84 g/mol, XLogP of 10.60, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate is sourced from PubChem (CID 102152096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).