octan-2-yl 4-(4-octanoyloxyphenyl)benzoate

C29H40O4 — CID 54442503

IUPACoctan-2-yl 4-(4-octanoyloxyphenyl)benzoate
SMILESCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-4-6-8-10-12-14-28(30)33-27-21-19-25(20-22-27)24-15-17-26(18-16-24)29(31)32-23(3)13-11-9-7-5-2/h15-23H,4-14H2,1-3H3
InChIKeyWPCSILXDRASXPT-UHFFFAOYSA-N
MW452.64 g/mol
LogP8.14
Rot. Bonds15

About octan-2-yl 4-(4-octanoyloxyphenyl)benzoate

octan-2-yl 4-(4-octanoyloxyphenyl)benzoate (PubChem CID 54442503) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is octan-2-yl 4-(4-octanoyloxyphenyl)benzoate.

Molecular Properties

Compound Nameoctan-2-yl 4-(4-octanoyloxyphenyl)benzoate
PubChem CID54442503
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Nameoctan-2-yl 4-(4-octanoyloxyphenyl)benzoate
SMILESCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-4-6-8-10-12-14-28(30)33-27-21-19-25(20-22-27)24-15-17-26(18-16-24)29(31)32-23(3)13-11-9-7-5-2/h15-23H,4-14H2,1-3H3
InChIKeyWPCSILXDRASXPT-UHFFFAOYSA-N
XLogP8.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate
CID 139709823
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-(4-octanoyloxyphenyl)benzoate?
The IUPAC name of octan-2-yl 4-(4-octanoyloxyphenyl)benzoate (CID 54442503) is octan-2-yl 4-(4-octanoyloxyphenyl)benzoate.
What is the SMILES notation for octan-2-yl 4-(4-octanoyloxyphenyl)benzoate?
The canonical SMILES for octan-2-yl 4-(4-octanoyloxyphenyl)benzoate is CCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1.
What is the InChIKey of octan-2-yl 4-(4-octanoyloxyphenyl)benzoate?
The InChIKey is WPCSILXDRASXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-4-6-8-10-12-14-28(30)33-27-21-19-25(20-22-27)24-15-17-26(18-16-24)29(31)32-23(3)13-11-9-7-5-2/h15-23H,4-14H2,1-3H3.
What are the key properties of octan-2-yl 4-(4-octanoyloxyphenyl)benzoate?
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate has a molecular weight of 452.64 g/mol, XLogP of 8.14, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-(4-octanoyloxyphenyl)benzoate is sourced from PubChem (CID 54442503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).